ID: ALA1558285
Chembl Id: CHEMBL1558285
PubChem CID: 16875665
Max Phase: Preclinical
Molecular Formula: C18H22IN3
Molecular Weight: 280.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]
Standard InChI: InChI=1S/C18H22N3.HI/c1-4-20(5-2)14-11-12-16-18(13-14)21(6-3)17-10-8-7-9-15(17)19-16;/h7-13H,4-6H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: OTVHCDGZUKSAIY-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: 280.39 | Molecular Weight (Monoisotopic): 280.1808 | AlogP: 3.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.01 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.71 | CX LogP: -0.42 | CX LogD: -0.42 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.89 |
| 1. PubChem BioAssay data set, |
Source(1):
