Natural Product: ENC001406

NPs Basic Information

Download MOL File
Name
4'-(3-(6-Methyl-3-pyridyl)-1-(p-tolyl)-2-pyrazolin-5-yl)acetanilide
Molecular Formula C24H24N4O
IUPAC Name*
N-[4-[2-(4-methylphenyl)-5-(6-methylpyridin-3-yl)-3,4-dihydropyrazol-3-yl]phenyl]acetamide
SMILES
CC1=CC=C(C=C1)N2C(CC(=N2)C3=CN=C(C=C3)C)C4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C24H24N4O/c1-16-4-12-22(13-5-16)28-24(19-8-10-21(11-9-19)26-18(3)29)14-23(27-28)20-7-6-17(2)25-15-20/h4-13,15,24H,14H2,1-3H3,(H,26,29)
InChIKey
XIOOGPQXVOUGAR-UHFFFAOYSA-N
Synonyms
4'-(3-(6-Methyl-3-pyridyl)-1-(p-tolyl)-2-pyrazolin-5-yl)acetanilide; 4'-[3-(6-Methyl-3-pyridyl)-1-(p-tolyl)-2-pyrazolin-5-yl]acetanilide; N-(4-[1-(4-Methylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydro-1H-pyrazol-5-yl]phenyl)acetamide #
CAS NA
PubChem CID 633437
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Anilides
          • Direct Parent: Acetanilides

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: 384.5 ALogp: 3.9
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 57.6 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.659

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.742 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.997 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.88 Plasma Protein Binding (PPB): 95.95%
Volume Distribution (VD): 1.105 Fu: 4.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.203 CYP1A2-substrate: 0.926
CYP2C19-inhibitor: 0.493 CYP2C19-substrate: 0.513
CYP2C9-inhibitor: 0.683 CYP2C9-substrate: 0.738
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.785
CYP3A4-inhibitor: 0.335 CYP3A4-substrate: 0.932

ADMET: Excretion

Clearance (CL): 0.993 Half-life (T1/2): 0.314

ADMET: Toxicity

hERG Blockers: 0.738 Human Hepatotoxicity (H-HT): 0.952
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.851
Rat Oral Acute Toxicity: 0.159 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.159 Carcinogencity: 0.601
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.94
*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
ENC000072 0.270 D09MGR 0.327
ENC001354 0.267 D03RTS 0.316
ENC000106 0.266 D0T1WN 0.313
ENC001352 0.259 D0F4NS 0.308
ENC001224 0.252 D0AL8M 0.303
ENC003517 0.246 D06RUL 0.301
ENC000370 0.242 D0AZ3C 0.291
ENC005492 0.235 D08GJO 0.289
ENC005414 0.234 D0SZ6E 0.288
ENC000667 0.234 D0VU2X 0.285
*Note: the compound similarity was calculated by RDKIT.