ID: ALA3402509

Max Phase: Preclinical

Molecular Formula: C24H19FN2O3

Molecular Weight: 402.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1

Standard InChI:  InChI=1S/C24H19FN2O3/c25-18-9-11-19(12-10-18)27-23(17-7-13-20(28)14-8-17)22(24(27)30)26-21(29)15-6-16-4-2-1-3-5-16/h1-15,22-23,28H,(H,26,29)/b15-6+/t22-,23-/m1/s1

Standard InChI Key:  TVKCKDGDWWQAQT-DAUDZKOSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 402.43

Molecular Weight (Monoisotopic): 402.1380

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.27

References

1. Dražić T, Sachdev V, Leopold C, Patankar JV, Malnar M, Hećimović S, Levak-Frank S, Habuš I, Kratky D..  (2015)  Synthesis and evaluation of novel amide amino-β-lactam derivatives as cholesterol absorption inhibitors.,  23  (10): [PMID:25882530] [10.1016/j.bmc.2015.03.067]

Source

Source(1):

• Scientific Literature