1-[3-[4-(2-chlorophenyl)-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]cyclobutyl]-2-oxo-3H-benzimidazole-5-carbonitrile

ID: ALA4634574

PubChem CID: 156009696

Max Phase: Preclinical

Molecular Formula: C24H17ClN8O

Molecular Weight: 468.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ncccn3)n2-c2ccccc2Cl)C1

Standard InChI:  InChI=1S/C24H17ClN8O/c25-17-4-1-2-5-19(17)33-22(30-31-23(33)21-27-8-3-9-28-21)15-11-16(12-15)32-20-7-6-14(13-26)10-18(20)29-24(32)34/h1-10,15-16H,11-12H2,(H,29,34)/t15-,16-

Standard InChI Key:  QNPJJFUGIXURAN-WKILWMFISA-N

Molfile:  

 
     RDKit          2D

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   36.9089   -7.6577    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4634574

   ---

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

Calculated Properties

Molecular Weight: 468.91

Molecular Weight (Monoisotopic): 468.1214

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 118.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: 0.33

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.58

References

1. Waaler J, Leenders RGG, Sowa ST, Alam Brinch S, Lycke M, Nieczypor P, Aertssen S, Murthy S, Galera-Prat A, Damen E, Wegert A, Nazaré M, Lehtiö L, Krauss S..  (2020)  Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.,  63  (13): [PMID:32511917] [10.1021/acs.jmedchem.0c00208]

Source

Source(1):

• Scientific Literature