ID: ALA5270806

Max Phase: Preclinical

Molecular Formula: C17H18N4O2S

Molecular Weight: 342.42

Representations

Canonical SMILES:  CCCCCSc1nc(OC(=O)c2ccccc2)c2cn[nH]c2n1

Standard InChI:  InChI=1S/C17H18N4O2S/c1-2-3-7-10-24-17-19-14-13(11-18-21-14)15(20-17)23-16(22)12-8-5-4-6-9-12/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,18,19,20,21)

Standard InChI Key:  PJKKPBLEJOTUOS-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: 342.42

Molecular Weight (Monoisotopic): 342.1150

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 80.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.23

CX Basic pKa: 1.44

CX LogP: 4.97

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: -1.36

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