ID: ALA5285541

Max Phase: Preclinical

Molecular Formula: C14H15N7O2S

Molecular Weight: 345.39

Representations

Canonical SMILES:  Cn1cc(-c2cc(N)nc(Nc3cccc(S(N)(=O)=O)c3)n2)cn1

Standard InChI:  InChI=1S/C14H15N7O2S/c1-21-8-9(7-17-21)12-6-13(15)20-14(19-12)18-10-3-2-4-11(5-10)24(16,22)23/h2-8H,1H3,(H2,16,22,23)(H3,15,18,19,20)

Standard InChI Key:  QOCYJLPEMZBUFG-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: 345.39

Molecular Weight (Monoisotopic): 345.1008

AlogP: 0.85

#Rotatable Bonds: 4

Polar Surface Area: 141.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 4.06

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -2.23

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