ID: ALA5268589

Max Phase: Preclinical

Molecular Formula: C19H16ClN5S

Molecular Weight: 381.89

Representations

Canonical SMILES:  Clc1ccccc1Nc1nc(SCCc2ccccc2)nc2[nH]ncc12

Standard InChI:  InChI=1S/C19H16ClN5S/c20-15-8-4-5-9-16(15)22-17-14-12-21-25-18(14)24-19(23-17)26-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H2,21,22,23,24,25)

Standard InChI Key:  CUSNHMCPYOPVNW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 381.89

Molecular Weight (Monoisotopic): 381.0815

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 2.03

CX LogP: 5.60

CX LogD: 5.58

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -2.06

References

1. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature