ID: ALA3092764

Max Phase: Preclinical

Molecular Formula: C18H28ClN3O2

Molecular Weight: 317.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1.Cl

Standard InChI:  InChI=1S/C18H27N3O2.ClH/c1-12-6-8-13(9-7-12)19-15(22)16(23)20-14-10-17(2,3)21-18(4,5)11-14;/h6-9,14,21H,10-11H2,1-5H3,(H,19,22)(H,20,23);1H

Standard InChI Key:  WJQGWKFQDVCSND-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: 317.43

Molecular Weight (Monoisotopic): 317.2103

AlogP: 2.36

#Rotatable Bonds: 2

Polar Surface Area: 70.23

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.50

CX Basic pKa: 10.35

CX LogP: 1.92

CX LogD: -0.66

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.33

References

1. Hashimoto C, Narumi T, Otsuki H, Hirota Y, Arai H, Yoshimura K, Harada S, Ohashi N, Nomura W, Miura T, Igarashi T, Matsushita S, Tamamura H..  (2013)  A CD4 mimic as an HIV entry inhibitor: pharmacokinetics.,  21  (24): [PMID:24189188] [10.1016/j.bmc.2013.10.005]

Source

Source(1):

• Scientific Literature