ID: ALA2387167

Max Phase: Preclinical

Molecular Formula: C26H21F3N2O3

Molecular Weight: 466.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C(=O)C2(CCc3cc(O)ccc32)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21

Standard InChI:  InChI=1S/C26H21F3N2O3/c1-2-30-21-11-8-17(26(27,28)29)15-22(21)31(18-6-4-3-5-7-18)24(34)25(23(30)33)13-12-16-14-19(32)9-10-20(16)25/h3-11,14-15,32H,2,12-13H2,1H3

Standard InChI Key:  SFSAADWACSNSGA-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: 466.46

Molecular Weight (Monoisotopic): 466.1504

AlogP: 5.33

#Rotatable Bonds: 2

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.41

CX Basic pKa:

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -0.32

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