ID: ALA2332247

Max Phase: Preclinical

Molecular Formula: C23H27N3O4

Molecular Weight: 409.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CNCc1ccc(C(=O)N2CCCCC2)cc1)NC(=O)COc1ccccc1

Standard InChI:  InChI=1S/C23H27N3O4/c27-21(25-22(28)17-30-20-7-3-1-4-8-20)16-24-15-18-9-11-19(12-10-18)23(29)26-13-5-2-6-14-26/h1,3-4,7-12,24H,2,5-6,13-17H2,(H,25,27,28)

Standard InChI Key:  BARYEQOQIUFOMK-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: 409.49

Molecular Weight (Monoisotopic): 409.2002

AlogP: 2.12

#Rotatable Bonds: 8

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.37

CX Basic pKa: 7.76

CX LogP: 1.86

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.70

Np Likeness Score: -1.52

References

1. Zentner I, Sierra LJ, Maciunas L, Vinnik A, Fedichev P, Mankowski MK, Ptak RG, Martín-García J, Cocklin S..  (2013)  Discovery of a small-molecule antiviral targeting the HIV-1 matrix protein.,  23  (4): [PMID:23305922] [10.1016/j.bmcl.2012.11.041]

Source

Source(1):

• Scientific Literature