ID: ALA5268263

Max Phase: Preclinical

Molecular Formula: C19H16FN3O2

Molecular Weight: 337.35

Representations

Canonical SMILES:  Cn1cnc(-c2ccc(F)cc2)c1-c1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C19H16FN3O2/c1-23-12-21-18(14-7-9-16(20)10-8-14)19(23)15-5-2-13(3-6-15)4-11-17(24)22-25/h2-12,25H,1H3,(H,22,24)/b11-4+

Standard InChI Key:  KIJUYJXLEYQKQZ-NYYWCZLTSA-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: 337.35

Molecular Weight (Monoisotopic): 337.1227

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.56

CX Basic pKa: 5.26

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -0.70

References

1. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature