ID: ALA2387170

Max Phase: Preclinical

Molecular Formula: C25H20F3N3O2

Molecular Weight: 451.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)C2(CCc3cc(N)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21

Standard InChI:  InChI=1S/C25H20F3N3O2/c1-30-20-10-7-16(25(26,27)28)14-21(20)31(18-5-3-2-4-6-18)23(33)24(22(30)32)12-11-15-13-17(29)8-9-19(15)24/h2-10,13-14H,11-12,29H2,1H3

Standard InChI Key:  XDRCQCODBBMWEN-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: 451.45

Molecular Weight (Monoisotopic): 451.1508

AlogP: 4.81

#Rotatable Bonds: 1

Polar Surface Area: 66.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.97

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.42

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