ID: ALA534047
Chembl Id: CHEMBL534047
PubChem CID: 24747023
Max Phase: Preclinical
Molecular Formula: C17H14ClN3
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-124395 | TCMDC-124395 | TCMDC-124395|MLS001212889|CHEMBL534047|SMR000518650|4-(3H-Naphtho[1,2-d]imidazol-2-yl)-phenylamine
Canonical SMILES: Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
Standard InChI: InChI=1S/C17H13N3.ClH/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)16(15)20-17;/h1-10H,18H2,(H,19,20);1H
Standard InChI Key: QVRRIAIRRRODLE-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 |
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| Molecular Weight: 259.31 | Molecular Weight (Monoisotopic): 259.1109 | AlogP: 3.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: 4.96 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -0.56 |
| 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. PubChem BioAssay data set, |
| 3. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
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