ID: ALA4642838

Max Phase: Preclinical

Molecular Formula: C16H10N2O3

Molecular Weight: 278.27

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C/c2c[nH]c3ncccc23)Oc2cc(O)ccc21

Standard InChI:  InChI=1S/C16H10N2O3/c19-10-3-4-12-13(7-10)21-14(15(12)20)6-9-8-18-16-11(9)2-1-5-17-16/h1-8,19H,(H,17,18)/b14-6-

Standard InChI Key:  VHCZWXXMSGKCKC-NSIKDUERSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 278.27

Molecular Weight (Monoisotopic): 278.0691

AlogP: 2.88

#Rotatable Bonds: 1

Polar Surface Area: 75.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 3.25

CX LogP: 2.15

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -0.22

References

1. Qhobosheane MA, Legoabe LJ, Josselin B, Bach S, Ruchaud S, Petzer JP, Beteck RM..  (2020)  Synthesis and evaluation of 7-azaindole derivatives bearing benzocycloalkanone motifs as protein kinase inhibitors.,  28  (11): [PMID:32284225] [10.1016/j.bmc.2020.115468]

Source

Source(1):

• Scientific Literature