ID: ALA5280936

Max Phase: Preclinical

Molecular Formula: C19H18N4O3S

Molecular Weight: 382.45

Representations

Canonical SMILES:  CCCCCSc1nc(OC(=O)c2cc3ccccc3o2)c2cn[nH]c2n1

Standard InChI:  InChI=1S/C19H18N4O3S/c1-2-3-6-9-27-19-21-16-13(11-20-23-16)17(22-19)26-18(24)15-10-12-7-4-5-8-14(12)25-15/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,20,21,22,23)

Standard InChI Key:  RZGVTLQTCGPFPV-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: 382.45

Molecular Weight (Monoisotopic): 382.1100

AlogP: 4.60

#Rotatable Bonds: 7

Polar Surface Area: 93.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.23

CX Basic pKa: 1.41

CX LogP: 5.05

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.22

Np Likeness Score: -1.39

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