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ID: ALA2392459
Max Phase: Preclinical
Molecular Formula: C33H44ClN3O
Molecular Weight: 497.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1.Cl
Standard InChI: InChI=1S/C33H43N3O.ClH/c1-3-4-5-6-7-8-9-19-26-32(37)36(31-24-17-12-18-25-31)27-28(2)33(34-29-20-13-10-14-21-29)35-30-22-15-11-16-23-30;/h10-18,20-25,28H,3-9,19,26-27H2,1-2H3,(H,34,35);1H
Standard InChI Key: VRLFADVTNZGIDS-UHFFFAOYSA-N
Associated Targets(non-human)
H3N2 subtype 329 Activities
Influenza A virus 11224 Activities
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Mus musculus 284745 Activities
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MDCK 10148 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: 497.73 | Molecular Weight (Monoisotopic): 497.3406 | AlogP: 9.03 | #Rotatable Bonds: 15 |
| Polar Surface Area: 44.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.54 | CX LogP: 9.09 | CX LogD: 8.72 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: -0.75 |
References
| 1. Korshin EE, Zakharova LG, Levin YA, Shulaeva MP, Pozdeev OK.. (2013) Anti-influenza active and low toxic N-phenyl-substituted β-amidoamidines structurally related to natural antibiotic amidinomycin., 23 (8): [PMID:23489622] [10.1016/j.bmcl.2013.02.053] |
Source
Source(1):