SID49649448

ID: ALA3185703

Chembl Id: CHEMBL3185703

PubChem CID: 135613205

Max Phase: Preclinical

Molecular Formula: C16H13N3O2

Molecular Weight: 279.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(O)c1

Standard InChI:  InChI=1S/C16H13N3O2/c20-13-5-3-4-11(8-13)16(21)19-18-10-12-9-17-15-7-2-1-6-14(12)15/h1-10,17,20H,(H,19,21)/b18-10+

Standard InChI Key:  SKXOLXVGBYDJDU-VCHYOVAHSA-N

Alternative Forms

1. Parent:

   

   ALA3185703

   ---

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: 279.30

Molecular Weight (Monoisotopic): 279.1008

AlogP: 2.64

#Rotatable Bonds: 3

Polar Surface Area: 77.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: 1.38

CX LogP: 2.76

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -1.01

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays