ID: ALA1524928
Chembl Id: CHEMBL1524928
PubChem CID: 11958775
Max Phase: Preclinical
Molecular Formula: C19H24INOS
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2.[I-]
Standard InChI: InChI=1S/C19H24NOS.HI/c1-20-11-9-15(10-12-20)17(14-20)19(21,18-8-5-13-22-18)16-6-3-2-4-7-16;/h2-8,13,15,17,21H,9-12,14H2,1H3;1H/q+1;/p-1
Standard InChI Key: YPPQBIICQQUZAY-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 314.47 | Molecular Weight (Monoisotopic): 314.1573 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.66 | CX Basic pKa: ┄ | CX LogP: -1.13 | CX LogD: -1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.05 |
| 1. PubChem BioAssay data set, |
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