ID: ALA247977

Max Phase: Preclinical

Molecular Formula: C11H9N3O

Molecular Weight: 199.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]nc2c1c(=O)[nH]c1ccccc12

Standard InChI:  InChI=1S/C11H9N3O/c1-6-9-10(14-13-6)7-4-2-3-5-8(7)12-11(9)15/h2-5H,1H3,(H,12,15)(H,13,14)

Standard InChI Key:  AOBLVMINLZGCRN-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: 199.21

Molecular Weight (Monoisotopic): 199.0746

AlogP: 1.71

#Rotatable Bonds: 0

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: 1.63

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -0.99

References

1. Melani F, Cecchi L, Palazzino G, Filacchioni G, Martini C, Pennacchi E, Lucacchini A..  (1986)  Pyrazolo[4,5-c]quinolines. 2. Synthesis and specific inhibition of benzodiazepine receptor binding.,  29  (2): [PMID:3005571] [10.1021/jm00152a019]

2. Brnardic EJ, Garbaccio RM, Fraley ME, Tasber ES, Steen JT, Arrington KL, Dudkin VY, Hartman GD, Stirdivant SM, Drakas BA, Rickert K, Walsh ES, Hamilton K, Buser CA, Hardwick J, Tao W, Beck SC, Mao X, Lobell RB, Sepp-Lorenzino L, Yan Y, Ikuta M, Munshi SK, Kuo LC, Kreatsoulas C..  (2007)  Optimization of a pyrazoloquinolinone class of Chk1 kinase inhibitors.,  17  (21): [PMID:17804227] [10.1016/j.bmcl.2007.07.051]

3. Sankaran M, Kumarasamy C, Chokkalingam U, Mohan PS..  (2010)  Synthesis, antioxidant and toxicological study of novel pyrimido quinoline derivatives from 4-hydroxy-3-acyl quinolin-2-one.,  20  (23): [PMID:20947350] [10.1016/j.bmcl.2010.09.018]

Source

Source(1):

• Scientific Literature