ID: ALA2387165

Max Phase: Preclinical

Molecular Formula: C24H19ClF3N3O3

Molecular Weight: 489.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)N(c2cc(C)c(O)c(Cl)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21

Standard InChI:  InChI=1S/C24H19ClF3N3O3/c1-3-29-19-10-9-15(24(26,27)28)12-20(19)30(16-7-5-4-6-8-16)23(34)31(22(29)33)17-11-14(2)21(32)18(25)13-17/h4-13,32H,3H2,1-2H3

Standard InChI Key:  WYDHRJBYFWLIOU-UHFFFAOYSA-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: 489.88

Molecular Weight (Monoisotopic): 489.1067

AlogP: 7.10

#Rotatable Bonds: 3

Polar Surface Area: 64.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.71

CX Basic pKa:

CX LogP: 6.12

CX LogD: 5.94

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.11

References

1. Fader LD, Landry S, Morin S, Kawai SH, Bousquet Y, Hucke O, Goudreau N, Lemke CT, Bonneau P, Titolo S, Mason S, Simoneau B..  (2013)  Optimization of a 1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione series of HIV capsid assembly inhibitors 1: addressing configurational instability through scaffold modification.,  23  (11): [PMID:23583513] [10.1016/j.bmcl.2013.03.073]

Source

Source(1):

• Scientific Literature