ID: ALA1452132
Chembl Id: CHEMBL1452132
Cas Number: 6013-35-0
PubChem CID: 5346216
Max Phase: Preclinical
Molecular Formula: C17H16BrNO
Molecular Weight: 330.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
Standard InChI: InChI=1S/C17H16BrNO/c1-19(2)16-9-6-13(7-10-16)8-11-17(20)14-4-3-5-15(18)12-14/h3-12H,1-2H3/b11-8+
Standard InChI Key: PTJZCAZOEZCNSV-DHZHZOJOSA-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: 330.23 | Molecular Weight (Monoisotopic): 329.0415 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.73 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -0.76 |
| 1. PubChem BioAssay data set, |
Source(1):
