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ID: ALA3327280
Max Phase: Preclinical
Molecular Formula: C28H28N8O4
Molecular Weight: 540.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1c2ncccc2NC(=O)c2cc(N3CCN(c4cc5c(cc4N)c(=O)c(C(=O)O)cn5C)CC3)cnc21
Standard InChI: InChI=1S/C28H28N8O4/c1-3-36-25-18(27(38)32-21-5-4-6-30-26(21)36)11-16(14-31-25)34-7-9-35(10-8-34)23-13-22-17(12-20(23)29)24(37)19(28(39)40)15-33(22)2/h4-6,11-15H,3,7-10,29H2,1-2H3,(H,32,38)(H,39,40)
Standard InChI Key: MZRBEWUOJMVMIZ-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Human immunodeficiency virus 2 5592 Activities
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Human immunodeficiency virus type 1 Tat protein 1183 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: 540.58 | Molecular Weight (Monoisotopic): 540.2234 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 149.92 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.99 | CX Basic pKa: 3.50 | CX LogP: 2.28 | CX LogD: 0.86 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -0.84 |
References
| 1. Sancineto L, Iraci N, Barreca ML, Massari S, Manfroni G, Corazza G, Cecchetti V, Marcello A, Daelemans D, Pannecouque C, Tabarrini O.. (2014) Exploiting the anti-HIV 6-desfluoroquinolones to design multiple ligands., 22 (17): [PMID:25127466] [10.1016/j.bmc.2014.07.018] |
Source
Source(1):