ID: ALA1449336
Chembl Id: CHEMBL1449336
PubChem CID: 13481921
Max Phase: Preclinical
Molecular Formula: C23H20BrN
Molecular Weight: 310.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2cc3cccc[n+]3cc2-c2ccc(C)cc2)cc1.[Br-]
Standard InChI: InChI=1S/C23H20N.BrH/c1-17-6-10-19(11-7-17)22-15-21-5-3-4-14-24(21)16-23(22)20-12-8-18(2)9-13-20;/h3-16H,1-2H3;1H/q+1;/p-1
Standard InChI Key: CYWQKRNCCRMNKR-UHFFFAOYSA-M
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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: 310.42 | Molecular Weight (Monoisotopic): 310.1590 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 4.10 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.08 |
| 1. PubChem BioAssay data set, |
Source(1):
