ID: ALA1588926
Chembl Id: CHEMBL1588926
PubChem CID: 73950901
Max Phase: Preclinical
Molecular Formula: C25H25BrN2
Molecular Weight: 353.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2ccccc21.[Br-]
Standard InChI: InChI=1S/C25H25N2.BrH/c1-4-16-27-23(13-11-20-8-6-7-9-24(20)27)18-22-14-12-21-17-19(3)10-15-25(21)26(22)5-2;/h4,6-15,17-18H,1,5,16H2,2-3H3;1H/q+1;/p-1
Standard InChI Key: GVPOWQDRCQZSJI-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: 353.49 | Molecular Weight (Monoisotopic): 353.2012 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.43 |
| 1. PubChem BioAssay data set, |
Source(1):
