ID: ALA2271979
Chembl Id: CHEMBL2271979
PubChem CID: 57455066
Max Phase: Preclinical
Molecular Formula: C19H17NO3
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCCc1cn(C(=O)c2ccccc2)c2ccccc12
Standard InChI: InChI=1S/C19H17NO3/c21-18(22)12-6-9-15-13-20(17-11-5-4-10-16(15)17)19(23)14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2,(H,21,22)
Standard InChI Key: VQIBZYNSNIXOND-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: 307.35 | Molecular Weight (Monoisotopic): 307.1208 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.44 |
| 1. Abdel-Aty AS. (2010) Fungicidal activity of indole derivatives against some plant pathogenic fungi, 35 (4): [10.1584/jpestics.G09-66] |
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