Natural Product: ENC001352

NPs Basic Information

Download MOL File
Name
N-(5-Bromo-2-pyridinyl)-1-naphthamide
Molecular Formula C16H11BrN2O
IUPAC Name*
N-(5-bromopyridin-2-yl)naphthalene-1-carboxamide
SMILES
C1=CC=C2C(=C1)C=CC=C2C(=O)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C16H11BrN2O/c17-12-8-9-15(18-10-12)19-16(20)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,18,19,20)
InChIKey
UJCUUCDYODTCMG-UHFFFAOYSA-N
Synonyms
N-(5-Bromo-2-pyridinyl)-1-naphthamide; N-(5-bromopyridin-2-yl)naphthalene-1-carboxamide; CBDivE_011930; MLS001179613; CHEMBL1869878; ZINC31387; HMS2800D03; STK412607; AKOS003287738; SMR000476615; N-(5-Bromo-2-pyridinyl)-1-naphthamide #; Naphthalene-1-carboxamide, N-(5-bromo2-pyridyl)-; SR-01000200799; SR-01000200799-1
CAS NA
PubChem CID 593268
ChEMBL ID CHEMBL1869878
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: Naphthalenecarboxylic aci
          • Direct Parent: Naphthalenecarboxamides

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: 327.17 ALogp: 4.0
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 42.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.671 MDCK Permeability: 0.00001310
Pgp-inhibitor: 0.027 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.52 Plasma Protein Binding (PPB): 96.64%
Volume Distribution (VD): 0.393 Fu: 3.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.966 CYP1A2-substrate: 0.205
CYP2C19-inhibitor: 0.921 CYP2C19-substrate: 0.108
CYP2C9-inhibitor: 0.807 CYP2C9-substrate: 0.86
CYP2D6-inhibitor: 0.86 CYP2D6-substrate: 0.805
CYP3A4-inhibitor: 0.328 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 2.01 Half-life (T1/2): 0.281

ADMET: Toxicity

hERG Blockers: 0.343 Human Hepatotoxicity (H-HT): 0.819
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.358
Rat Oral Acute Toxicity: 0.946 Maximum Recommended Daily Dose: 0.587
Skin Sensitization: 0.11 Carcinogencity: 0.146
Eye Corrosion: 0.006 Eye Irritation: 0.784
Respiratory Toxicity: 0.89
*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
ENC000167 0.406 D01AXB 0.364
ENC001018 0.375 D0O6IZ 0.359
ENC001354 0.337 D00IBN 0.356
ENC000047 0.333 D0B4DC 0.355
ENC001388 0.329 D00HPK 0.352
ENC001511 0.327 D05FTJ 0.350
ENC000675 0.324 D03YGR 0.347
ENC000209 0.321 D0U1OM 0.345
ENC001428 0.321 D02NTO 0.344
ENC000093 0.320 D0H5LK 0.344
*Note: the compound similarity was calculated by RDKIT.