ID: ALA3526246
Chembl Id: CHEMBL3526246
Cas Number: 83427-51-4
PubChem CID: 134227
Max Phase: Preclinical
Molecular Formula: C14H14ClNOS
Molecular Weight: 279.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1
Standard InChI: InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2
Standard InChI Key: DJZQIXWGIZIETJ-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 |
| 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: 279.79 | Molecular Weight (Monoisotopic): 279.0485 | AlogP: 3.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.49 | CX Basic pKa: 6.56 | CX LogP: 2.88 | CX LogD: 2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.98 |
| 1. Talakad JC, Shah MB, Walker GS, Xiang C, Halpert JR, Dalvie D.. (2011) Comparison of in vitro metabolism of ticlopidine by human cytochrome P450 2B6 and rabbit cytochrome P450 2B4., 39 (3): [PMID:21156812] [10.1124/dmd.110.037101] |
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