ID: ALA5277565

Max Phase: Preclinical

Molecular Formula: C15H21ClN6O2S

Molecular Weight: 384.89

Representations

Canonical SMILES:  Cc1nn(C)cc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Cl

Standard InChI:  InChI=1S/C15H21ClN6O2S/c1-10-12(9-21(2)20-10)14-13(16)8-17-15(19-14)18-11-4-6-22(7-5-11)25(3,23)24/h8-9,11H,4-7H2,1-3H3,(H,17,18,19)

Standard InChI Key:  GEQMDKKVXALFFX-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: 384.89

Molecular Weight (Monoisotopic): 384.1135

AlogP: 1.67

#Rotatable Bonds: 4

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.83

CX LogP: 0.15

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -2.16

References

1. Fanta BS, Mekonnen L, Basnet SKC, Teo T, Lenjisa J, Khair NZ, Kou L, Tadesse S, Sykes MJ, Yu M, Wang S..  (2023)  2-Anilino-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine-derived CDK2 inhibitors as anticancer agents: Design, synthesis & evaluation.,  80  [PMID:36706608] [10.1016/j.bmc.2023.117158]

Source

Source(1):

• Scientific Literature