ID: ALA2325499

Max Phase: Preclinical

Molecular Formula: C24H19ClN6O

Molecular Weight: 442.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2nnc(CCc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1

Standard InChI:  InChI=1S/C24H19ClN6O/c1-16-6-8-18(9-7-16)24-30-28-22(32-24)11-10-21-27-29-23(17-12-14-26-15-13-17)31(21)20-5-3-2-4-19(20)25/h2-9,12-15H,10-11H2,1H3

Standard InChI Key:  BSGNOJZPCZALIF-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: 442.91

Molecular Weight (Monoisotopic): 442.1309

AlogP: 5.13

#Rotatable Bonds: 6

Polar Surface Area: 82.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.77

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.91

References

1. Voronkov A, Holsworth DD, Waaler J, Wilson SR, Ekblad B, Perdreau-Dahl H, Dinh H, Drewes G, Hopf C, Morth JP, Krauss S..  (2013)  Structural basis and SAR for G007-LK, a lead stage 1,2,4-triazole based specific tankyrase 1/2 inhibitor.,  56  (7): [PMID:23473363] [10.1021/jm4000566]

Source

Source(1):

• Scientific Literature