ID: ALA3402512

Max Phase: Preclinical

Molecular Formula: C23H18F2N2O3

Molecular Weight: 408.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc(F)cc1)N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1

Standard InChI:  InChI=1S/C23H18F2N2O3/c24-16-5-1-14(2-6-16)13-20(29)26-21-22(15-3-11-19(28)12-4-15)27(23(21)30)18-9-7-17(25)8-10-18/h1-12,21-22,28H,13H2,(H,26,29)/t21-,22-/m1/s1

Standard InChI Key:  SWGDIQKKSYDWQB-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: 408.40

Molecular Weight (Monoisotopic): 408.1285

AlogP: 3.49

#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: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -0.56

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