ID: ALA3769718

Max Phase: Preclinical

Molecular Formula: C22H19N5O2

Molecular Weight: 385.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCO)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C22H19N5O2/c28-13-12-24-22(29)15-7-9-17(10-8-15)25-21-18-5-1-2-6-19(18)26-20(27-21)16-4-3-11-23-14-16/h1-11,14,28H,12-13H2,(H,24,29)(H,25,26,27)

Standard InChI Key:  KKDLZQYRUMBYKW-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: 385.43

Molecular Weight (Monoisotopic): 385.1539

AlogP: 3.16

#Rotatable Bonds: 6

Polar Surface Area: 100.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.12

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.50

References

1. Machara A, Lux V, Kožíšek M, Grantz Šašková K, Štěpánek O, Kotora M, Parkan K, Pávová M, Glass B, Sehr P, Lewis J, Müller B, Kräusslich HG, Konvalinka J..  (2016)  Specific Inhibitors of HIV Capsid Assembly Binding to the C-Terminal Domain of the Capsid Protein: Evaluation of 2-Arylquinazolines as Potential Antiviral Compounds.,  59  (2): [PMID:26685880] [10.1021/acs.jmedchem.5b01089]

Source

Source(1):

• Scientific Literature