ID: ALA1320566
Chembl Id: CHEMBL1320566
PubChem CID: 24761146
Max Phase: Preclinical
Molecular Formula: C17H17IN2
Molecular Weight: 249.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2[nH]cc(/C=C/c3cc[n+](C)cc3)c2c1.[I-]
Standard InChI: InChI=1S/C17H16N2.HI/c1-13-3-6-17-16(11-13)15(12-18-17)5-4-14-7-9-19(2)10-8-14;/h3-12H,1-2H3;1H
Standard InChI Key: KTPIWCWTGVSAQW-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: 249.34 | Molecular Weight (Monoisotopic): 249.1386 | AlogP: 3.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 19.67 | Molecular Species: NEUTRAL | HBA: ┄ | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.24 | CX LogD: -0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -0.05 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
