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ID: ALA3327281
Max Phase: Preclinical
Molecular Formula: C26H26N8O4
Molecular Weight: 514.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1c2ncccc2NC(=O)c2cc(NCCNc3cc4c(cc3N)c(=O)c(C(=O)O)cn4C)cnc21
Standard InChI: InChI=1S/C26H26N8O4/c1-3-34-23-16(25(36)32-19-5-4-6-30-24(19)34)9-14(12-31-23)28-7-8-29-20-11-21-15(10-18(20)27)22(35)17(26(37)38)13-33(21)2/h4-6,9-13,28-29H,3,7-8,27H2,1-2H3,(H,32,36)(H,37,38)
Standard InChI Key: WWXZIENDQAZOKH-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: 514.55 | Molecular Weight (Monoisotopic): 514.2077 | AlogP: 2.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 167.50 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.03 | CX Basic pKa: 3.81 | CX LogP: 1.18 | CX LogD: -0.21 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.97 |
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):