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ID: ALA3770841
Max Phase: Preclinical
Molecular Formula: C20H14N4O2
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C20H14N4O2/c25-20(26)14-5-7-15(8-6-14)22-19-16-3-1-2-4-17(16)23-18(24-19)13-9-11-21-12-10-13/h1-12H,(H,25,26)(H,22,23,24)
Standard InChI Key: QYJWXOYAPRIBLA-UHFFFAOYSA-N
Associated Targets(Human)
ATP-binding cassette sub-family G member 2 4927 Activities
P-glycoprotein 1 14716 Activities
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Associated Targets(non-human)
Structural capsid protein 291 Activities
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Human immunodeficiency virus 1 70413 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 342.36 | Molecular Weight (Monoisotopic): 342.1117 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.00 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: 4.01 | CX LogP: 3.58 | CX LogD: 1.33 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.31 |
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] |
| 2. Krapf MK, Gallus J, Wiese M.. (2017) 4-Anilino-2-pyridylquinazolines and -pyrimidines as Highly Potent and Nontoxic Inhibitors of Breast Cancer Resistance Protein (ABCG2)., 60 (10): [PMID:28471656] [10.1021/acs.jmedchem.7b00441] |
Source
Source(1):