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ID: ALA4640931
Max Phase: Preclinical
Molecular Formula: C26H34N2O
Molecular Weight: 390.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(C(=O)N2CCc3cc(C(C)(C)C)ccc32)cc1)N1CCCCC1
Standard InChI: InChI=1S/C26H34N2O/c1-19(27-15-6-5-7-16-27)20-8-10-21(11-9-20)25(29)28-17-14-22-18-23(26(2,3)4)12-13-24(22)28/h8-13,18-19H,5-7,14-17H2,1-4H3
Standard InChI Key: QFHVYJYZXKGMDF-UHFFFAOYSA-N
Associated Targets(Human)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Associated Targets(non-human)
Zaire ebolavirus (77 Activities)
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Marburgvirus (118 Activities)
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GP Envelope glycoprotein (32 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 390.57 | Molecular Weight (Monoisotopic): 390.2671 | AlogP: 5.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 5.72 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.35 |
References
| 1. Gaisina IN, Peet NP, Wong L, Schafer AM, Cheng H, Anantpadma M, Davey RA, Thatcher GRJ, Rong L.. (2020) Discovery and Structural Optimization of 4-(Aminomethyl)benzamides as Potent Entry Inhibitors of Ebola and Marburg Virus Infections., 63 (13): [PMID:32490678] [10.1021/acs.jmedchem.0c00463] |
Source
Source(1):