ID: ALA2397522

Max Phase: Preclinical

Molecular Formula: C13H9ClN4

Molecular Weight: 256.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1cc2cn[nH]c2c2c1[nH]c1ccc(Cl)cc12

Standard InChI:  InChI=1S/C13H9ClN4/c14-7-1-2-10-8(4-7)11-12-6(5-16-18-12)3-9(15)13(11)17-10/h1-5,17H,15H2,(H,16,18)

Standard InChI Key:  CXOGMHHZAJNIEH-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: 256.70

Molecular Weight (Monoisotopic): 256.0516

AlogP: 3.43

#Rotatable Bonds: 0

Polar Surface Area: 70.49

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.22

CX Basic pKa: 3.79

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 4

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: -0.95

References

1. Suchaud V, Gavara L, Saugues E, Nauton L, Théry V, Anizon F, Moreau P..  (2013)  Identification of 1,6-dihydropyrazolo[4,3-c]carbazoles and 3,6-dihydropyrazolo[3,4-c]carbazoles as new Pim kinase inhibitors.,  21  (14): [PMID:23735828] [10.1016/j.bmc.2013.05.011]

Source

Source(1):

• Scientific Literature