ID: ALA5290484

Max Phase: Preclinical

Molecular Formula: C15H11F4N5O2S

Molecular Weight: 401.35

Representations

Canonical SMILES:  Cn1cc(-c2nc(Nc3cccc(S(=O)(=O)C(F)(F)F)c3)ncc2F)cn1

Standard InChI:  InChI=1S/C15H11F4N5O2S/c1-24-8-9(6-21-24)13-12(16)7-20-14(23-13)22-10-3-2-4-11(5-10)27(25,26)15(17,18)19/h2-8H,1H3,(H,20,22,23)

Standard InChI Key:  AEQFMNVCWZUEBL-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: 401.35

Molecular Weight (Monoisotopic): 401.0570

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 89.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.43

CX Basic pKa: 1.53

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -2.10

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