ID: ALA560452
Max Phase: Preclinical
Molecular Formula: C17H19N3O
Molecular Weight: 281.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCc1c(-c2ccc(O)cc2)n(C)c2nccnc12
Standard InChI: InChI=1S/C17H19N3O/c1-3-4-5-14-15-17(19-11-10-18-15)20(2)16(14)12-6-8-13(21)9-7-12/h6-11,21H,3-5H2,1-2H3
Standard InChI Key: FWKQRXNJOJJWHB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 281.36 | Molecular Weight (Monoisotopic): 281.1528 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.00 | CX Basic pKa: 1.41 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.17 |
| 1. Corbel C, Haddoub R, Guiffant D, Lozach O, Gueyrard D, Lemoine J, Ratin M, Meijer L, Bach S, Goekjian P.. (2009) Identification of potential cellular targets of aloisine A by affinity chromatography., 17 (15): [PMID:19596197] [10.1016/j.bmc.2009.06.024] |
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