ID: ALA1688557
Chembl Id: CHEMBL1688557
Cas Number: 908813-78-5
PubChem CID: 256758
Max Phase: Preclinical
Molecular Formula: C25H19N3O
Molecular Weight: 377.45
Molecule Type: Small molecule
Associated Items:
Synonyms: NSC-84096 | NSC-84096|908813-78-5|7-[phenyl-(quinolin-8-ylamino)methyl]quinolin-8-ol|NSC84096|CHEMBL1688557|7-(Phenyl(8-quinolinylamino)methyl)-8-quinolinol|SCHEMBL9962877|BDBM50339141|AKOS040747226|NCGC00187799-01|NCI60_041848|7-[phenyl-(8-quinolylamino)methyl]quinolin-8-ol|8-Quinolinol, 7-[.alpha.-(8-quinolylamino)benzyl]-|8-Quinolinol, {7-[.alpha.-(8-quinolylamino)benzyl]-}|rac-7-(phenyl(quinolin-8-ylamino)methyl)quinolin-8-ol
Canonical SMILES: Oc1c(C(Nc2cccc3cccnc23)c2ccccc2)ccc2cccnc12
Standard InChI: InChI=1S/C25H19N3O/c29-25-20(14-13-19-11-6-16-27-24(19)25)22(17-7-2-1-3-8-17)28-21-12-4-9-18-10-5-15-26-23(18)21/h1-16,22,28-29H
Standard InChI Key: RBSPENDGIMQZGB-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: 377.45 | Molecular Weight (Monoisotopic): 377.1528 | AlogP: 5.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 4.51 | CX LogP: 4.97 | CX LogD: 4.93 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.78 |
| 1. Roxas-Duncan V, Enyedy I, Montgomery VA, Eccard VS, Carrington MA, Lai H, Gul N, Yang DC, Smith LA.. (2009) Identification and biochemical characterization of small-molecule inhibitors of Clostridium botulinum neurotoxin serotype A., 53 (8): [PMID:19528275] [10.1128/aac.00141-09] |
| 2. PubChem BioAssay data set, |
Source(2):
