ID: ALA580111
Chembl Id: CHEMBL580111
PubChem CID: 44533920
Max Phase: Preclinical
Molecular Formula: C17H14N2
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-139748 | TCMDC-139748 | TCMDC-139748|CHEMBL580111
Canonical SMILES: Cc1c(-c2ccccc2)ccc2[nH]cc(CC#N)c12
Standard InChI: InChI=1S/C17H14N2/c1-12-15(13-5-3-2-4-6-13)7-8-16-17(12)14(9-10-18)11-19-16/h2-8,11,19H,9H2,1H3
Standard InChI Key: UBBYGPKQJSYHGA-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: 246.31 | Molecular Weight (Monoisotopic): 246.1157 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.58 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.80 | CX Basic pKa: ┄ | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -0.18 |
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
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