ID: ALA4757951

Max Phase: Preclinical

Molecular Formula: C23H15F3N6O3

Molecular Weight: 480.41

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1

Standard InChI:  InChI=1S/C23H15F3N6O3/c24-12-2-4-13(5-3-12)30-23(35)20-17(10-29-32-20)31-22(34)18-15(25)7-6-14(19(18)26)11-1-8-16(21(27)33)28-9-11/h1-10H,(H2,27,33)(H,29,32)(H,30,35)(H,31,34)

Standard InChI Key:  JNYWLVWHCGXRPJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.41

Molecular Weight (Monoisotopic): 480.1158

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 142.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa: 1.58

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.56

References

1. Lin T,Li J,Liu L,Li Y,Jiang H,Chen K,Xu P,Luo C,Zhou B.  (2021)  Design, synthesis, and biological evaluation of 4-benzoylamino-1H-pyrazole-3-carboxamide derivatives as potent CDK2 inhibitors.,  215  [PMID:33611192] [10.1016/j.ejmech.2021.113281]

Source

Source(1):

• Scientific Literature