ID: ALA2397523

Max Phase: Preclinical

Molecular Formula: C13H8N4O2

Molecular Weight: 252.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc2[nH]ncc2c2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C13H8N4O2/c18-17(19)11-5-10-8(6-14-16-10)12-7-3-1-2-4-9(7)15-13(11)12/h1-6,15H,(H,14,16)

Standard InChI Key:  OEZGLXNWDIQDMU-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: 252.23

Molecular Weight (Monoisotopic): 252.0647

AlogP: 3.11

#Rotatable Bonds: 1

Polar Surface Area: 87.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.43

CX Basic pKa: 1.28

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.40

Np Likeness Score: -1.07

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