ID: ALA5280948

Max Phase: Preclinical

Molecular Formula: C17H21N5S2

Molecular Weight: 359.52

Representations

Canonical SMILES:  CCCCCSc1nc(Nc2ccc(SC)cc2)c2cn[nH]c2n1

Standard InChI:  InChI=1S/C17H21N5S2/c1-3-4-5-10-24-17-20-15(14-11-18-22-16(14)21-17)19-12-6-8-13(23-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21,22)

Standard InChI Key:  HDFYMAKOWVJDHY-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: 359.52

Molecular Weight (Monoisotopic): 359.1238

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 3.19

CX LogP: 5.37

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: -2.04

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