ID: ALA5291206

Max Phase: Preclinical

Molecular Formula: C22H21N7O3S

Molecular Weight: 463.52

Representations

Canonical SMILES:  Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)NN=C3Nc3ccccc3)cc2)n1

Standard InChI:  InChI=1S/C22H21N7O3S/c1-14-12-15(2)25-22(24-14)29-33(31,32)18-10-8-16(9-11-18)23-13-19-20(27-28-21(19)30)26-17-6-4-3-5-7-17/h3-13,23H,1-2H3,(H,26,27)(H,28,30)(H,24,25,29)/b19-13-

Standard InChI Key:  NUAKCIWFPZGJKR-UYRXBGFRSA-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: 463.52

Molecular Weight (Monoisotopic): 463.1427

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 137.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.98

CX Basic pKa:

CX LogP: 1.55

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.55

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