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ID: ALA3397202
Max Phase: Preclinical
Molecular Formula: C27H29ClN4O2
Molecular Weight: 477.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2NCc2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C27H29ClN4O2/c28-23-7-5-21(6-8-23)19-31-25-4-2-1-3-24(25)27(34)32-17-12-22(13-18-32)26(33)30-16-11-20-9-14-29-15-10-20/h1-10,14-15,22,31H,11-13,16-19H2,(H,30,33)
Standard InChI Key: BBLOZYVNCDNRNH-UHFFFAOYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Associated Targets(non-human)
Liver 8163 Activities
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Venezuelan equine encephalitis virus 381 Activities
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Encephalomyocarditis virus 292 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: 477.01 | Molecular Weight (Monoisotopic): 476.1979 | AlogP: 4.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.05 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.59 |
References
| 1. Barraza SJ, Delekta PC, Sindac JA, Dobry CJ, Xiang J, Keep RF, Miller DJ, Larsen SD.. (2015) Discovery of anthranilamides as a novel class of inhibitors of neurotropic alphavirus replication., 23 (7): [PMID:25740634] [10.1016/j.bmc.2015.01.054] |
Source
Source(1):