SID49644288

ID: ALA1975006

Chembl Id: CHEMBL1975006

PubChem CID: 135533166

Max Phase: Preclinical

Molecular Formula: C15H15N3O3

Molecular Weight: 285.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1O

Standard InChI:  InChI=1S/C15H15N3O3/c1-2-21-13-7-3-5-11(14(13)19)10-17-18-15(20)12-6-4-8-16-9-12/h3-10,19H,2H2,1H3,(H,18,20)/b17-10+

Standard InChI Key:  ZFULGBFZQJLCRE-LICLKQGHSA-N

Alternative Forms

1. Parent:

   

   ALA1975006

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 285.30

Molecular Weight (Monoisotopic): 285.1113

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 83.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: 3.51

CX LogP: 1.64

CX LogD: 1.63

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

2. Zafar H, Hayat M, Saied S, Khan M, Salar U, Malik R, Choudhary MI, Khan KM..  (2017)  Xanthine oxidase inhibitory activity of nicotino/isonicotinohydrazides: A systematic approach from in vitro, in silico to in vivo studies.,  25  (8): [PMID:28302506] [10.1016/j.bmc.2017.02.044]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays