ID: ALA3402511

Max Phase: Preclinical

Molecular Formula: C23H19FN2O3

Molecular Weight: 390.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1

Standard InChI:  InChI=1S/C23H19FN2O3/c24-17-8-10-18(11-9-17)26-22(16-6-12-19(27)13-7-16)21(23(26)29)25-20(28)14-15-4-2-1-3-5-15/h1-13,21-22,27H,14H2,(H,25,28)/t21-,22-/m1/s1

Standard InChI Key:  KXRGLENGQWTKJJ-FGZHOGPDSA-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: 390.41

Molecular Weight (Monoisotopic): 390.1380

AlogP: 3.35

#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: 9.48

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -0.63

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