ID: ALA5268336

Max Phase: Preclinical

Molecular Formula: C16H24N4O2S

Molecular Weight: 336.46

Representations

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

Standard InChI:  InChI=1S/C16H24N4O2S/c1-5-6-7-8-23-15-18-13-11(10-17-20-13)14(19-15)22-12(21)9-16(2,3)4/h10H,5-9H2,1-4H3,(H,17,18,19,20)

Standard InChI Key:  UTZUTJOOSLNHPP-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: 336.46

Molecular Weight (Monoisotopic): 336.1620

AlogP: 3.98

#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: 8.24

CX Basic pKa: 1.46

CX LogP: 4.65

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: -1.37

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