Natural Product: ENC000615

NPs Basic Information

Download MOL File
Name
Timolol
Molecular Formula C13H24N4O3S
IUPAC Name*
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
SMILES
CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O
InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
InChIKey
BLJRIMJGRPQVNF-JTQLQIEISA-N
Synonyms
timolol; 26839-75-8; (S)-timolol; Istalol; Timolol anhydrous; (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol; Timoptic-XE; (S)-timolol (anhydrous); Timololum [INN-Latin]; (-)-3-Morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole; S-(-)-3-(3-tert-Butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole; Timolol (INN); (S)-1-(1,1-(Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol; (S)-1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-ol; Betimol (TN); Timopic; CHEMBL499; 5JKY92S7BR; CHEBI:9599; Timolol GFS; (2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol; NCGC00016798-06; Timololum; TIMOLOL [INN]; DSSTox_CID_3674; DSSTox_RID_77140; DSSTox_GSID_23674; 2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (2S)-; 2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]-, (2S)-; Timolol (TN); CAS-26839-75-8; HSDB 6533; Timolol [USAN:INN]; EINECS 248-032-6; CAS-26921-17-5; UNII-5JKY92S7BR; Tocris-0649; TIMOLOL [HSDB]; TIMOLOL [MI]; Prestwick0_000948; Prestwick1_000948; Prestwick2_000948; Prestwick3_000948; Lopac-T-6394; TIMOLOL [WHO-DD]; SCHEMBL4912; Lopac0_001189; Oprea1_640981; BSPBio_000916; GTPL565; 2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-, (S)-; BIDD:GT0073; SPBio_003075; BPBio1_001008; ZINC2176; DTXSID4023674; HMS2089I11; HMS3259C20; Tox21_110614; BDBM50292219; AKOS015969764; Tox21_110614_1; DB00373; NC00592; (2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; (2S)-3-[(tert-butyl)amino]-1-(4-morpholin-4-yl(1,2,5-thiadiazol-3-yl)oxy)propa n-2-ol; NCGC00016038-01; NCGC00016038-02; NCGC00016798-01; NCGC00016798-02; NCGC00016798-03; NCGC00016798-05; NCGC00016798-07; NCGC00016798-08; NCGC00016798-09; NCGC00016798-11; NCGC00016798-20; NCGC00022033-02; NCGC00022033-04; NCGC00022033-05; (2S)-1-[(1,1-dimethylethyl)amino]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol; HY-17494; AB00513729; CS-0009238; C07141; D08600; AB00513729-17; 839T758; EN300-17982937; Q413994; W-107148; BRD-K08806317-050-03-6; BRD-K08806317-103-02-5; (S)-1-(TERT-BUTYLAMINO)-3-((4-MORPHOLINO-1,2,5-THIADIAZOL-3-YL)OXY)-2-PROPANOL; (S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol; (S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol; 1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol
CAS 26839-75-8
PubChem CID 33624
ChEMBL ID CHEMBL499
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic nitrogen compound
      • Class: Organonitrogen compounds
        • Subclass: Amines
          • Direct Parent: Dialkylarylamines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 316.42 ALogp: 1.8
HBD: 2 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 108.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.807

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.712 MDCK Permeability: 0.00001910
Pgp-inhibitor: 0.004 Pgp-substrate: 0.03
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.596 Plasma Protein Binding (PPB): 13.07%
Volume Distribution (VD): 0.859 Fu: 87.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.039 CYP1A2-substrate: 0.096
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.911
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.113
CYP2D6-inhibitor: 0.888 CYP2D6-substrate: 0.878
CYP3A4-inhibitor: 0.145 CYP3A4-substrate: 0.78

ADMET: Excretion

Clearance (CL): 9.264 Half-life (T1/2): 0.913

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.814
Drug-inuced Liver Injury (DILI): 0.024 AMES Toxicity: 0.139
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.954 Carcinogencity: 0.96
Eye Corrosion: 0.005 Eye Irritation: 0.012
Respiratory Toxicity: 0.79
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000244 0.234 D05UVD 1.000
ENC001185 0.200 D03SFU 0.369
ENC000634 0.187 D0W8SB 0.356
ENC004066 0.183 D00IUG 0.345
ENC000074 0.181 D03GCJ 0.330
ENC000071 0.170 D05SHK 0.322
ENC005607 0.163 D0AY7K 0.257
ENC005263 0.163 D0SS4P 0.253
ENC005826 0.163 D0K5CB 0.238
ENC003124 0.162 D02ZJI 0.238
*Note: the compound similarity was calculated by RDKIT.