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ID: ALA4644544
Max Phase: Preclinical
Molecular Formula: C29H36N2O
Molecular Weight: 428.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(CN2CCCCC2)cc1
Standard InChI: InChI=1S/C29H36N2O/c32-28(25-6-4-21(5-7-25)20-31-12-2-1-3-13-31)30-27-10-8-26(9-11-27)29-17-22-14-23(18-29)16-24(15-22)19-29/h4-11,22-24H,1-3,12-20H2,(H,30,32)
Standard InChI Key: PXTNFCFIQPMKAS-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: 428.62 | Molecular Weight (Monoisotopic): 428.2828 | AlogP: 6.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 6.21 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.03 |
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):