ID: ALA4204525

Max Phase: Preclinical

Molecular Formula: C13H11N3O2

Molecular Weight: 241.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1-c1nc2c(cnn2C)c(=O)o1

Standard InChI:  InChI=1S/C13H11N3O2/c1-8-5-3-4-6-9(8)12-15-11-10(13(17)18-12)7-14-16(11)2/h3-7H,1-2H3

Standard InChI Key:  JKJQABCJJODOLI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 241.25

Molecular Weight (Monoisotopic): 241.0851

AlogP: 1.90

#Rotatable Bonds: 1

Polar Surface Area: 60.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.65

Np Likeness Score: -1.49

References

1. Xie Z, Tian Y, Lv X, Xiao X, Zhan M, Cheng K, Li S, Liao C..  (2018)  The selectivity and bioavailability improvement of novel oral anticoagulants: An overview.,  146  [PMID:29407959] [10.1016/j.ejmech.2018.01.067]

Source

Source(1):

• Scientific Literature