Natural Product: ENC001511

NPs Basic Information

Download MOL File
Name
Methyl 2-(((5-bromo-2-(4-methoxybenzamido)phenyl)(phenyl)methyl)amino)acetate
Molecular Formula C24H23BrN2O4
IUPAC Name*
methyl 2-[[[5-bromo-2-[(4-methoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILES
COC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C(C3=CC=CC=C3)NCC(=O)OC
InChI
InChI=1S/C24H23BrN2O4/c1-30-19-11-8-17(9-12-19)24(29)27-21-13-10-18(25)14-20(21)23(26-15-22(28)31-2)16-6-4-3-5-7-16/h3-14,23,26H,15H2,1-2H3,(H,27,29)
InChIKey
GYKWHELBXXZEIE-UHFFFAOYSA-N
Synonyms
381680-03-1; methyl 2-(((5-bromo-2-(4-methoxybenzamido)phenyl)(phenyl)methyl)amino)acetate; methyl 2-({[5-bromo-2-(4-methoxybenzamido)phenyl](phenyl)methyl}amino)acetate; CHEMBL590645; STL330562; AKOS001058209; AKOS022118713; methyl 2-[[[5-bromo-2-[(4-methoxybenzoyl)amino]phenyl]-phenylmethyl]amino]acetate; SJ000247056; Z56851734; F1551-0033; methyl N-[(5-bromo-2-{[(4-methoxyphenyl)carbonyl]amino}phenyl)(phenyl)methyl]glycinate
CAS NA
PubChem CID 3814416
ChEMBL ID CHEMBL590645
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Anilides
          • Direct Parent: Benzanilides

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: 483.4 ALogp: 5.0
HBD: 2 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.44

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.097 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.999 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.273

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.947 Plasma Protein Binding (PPB): 94.43%
Volume Distribution (VD): 1.155 Fu: 5.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.441 CYP1A2-substrate: 0.73
CYP2C19-inhibitor: 0.959 CYP2C19-substrate: 0.795
CYP2C9-inhibitor: 0.926 CYP2C9-substrate: 0.888
CYP2D6-inhibitor: 0.906 CYP2D6-substrate: 0.878
CYP3A4-inhibitor: 0.944 CYP3A4-substrate: 0.867

ADMET: Excretion

Clearance (CL): 1.258 Half-life (T1/2): 0.284

ADMET: Toxicity

hERG Blockers: 0.78 Human Hepatotoxicity (H-HT): 0.932
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.128
Rat Oral Acute Toxicity: 0.37 Maximum Recommended Daily Dose: 0.941
Skin Sensitization: 0.095 Carcinogencity: 0.048
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.138
*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
ENC002247 0.336 D0J0BU 0.405
ENC001352 0.327 D0L0SW 0.373
ENC001307 0.325 D0S5RZ 0.367
ENC001456 0.324 D08QIP 0.366
ENC004474 0.319 D07IEF 0.352
ENC000298 0.315 D0Y4QG 0.343
ENC001805 0.315 D0J1MI 0.336
ENC000209 0.305 D0F4NS 0.336
ENC002858 0.300 D07KSG 0.331
ENC002396 0.298 D00WCX 0.331
*Note: the compound similarity was calculated by RDKIT.