ID: ALA323217
Chembl Id: CHEMBL323217
PubChem CID: 44338811
Max Phase: Preclinical
Molecular Formula: C12H18ClNO3
Molecular Weight: 259.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CCCC[C@]1(O)[C@H](Cl)C(=O)C(C(N)=O)C2
Standard InChI: InChI=1S/C12H18ClNO3/c1-11-4-2-3-5-12(11,17)9(13)8(15)7(6-11)10(14)16/h7,9,17H,2-6H2,1H3,(H2,14,16)/t7?,9-,11-,12+/m1/s1
Standard InChI Key: XYIXITXUJORHQI-WGKATETLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 259.73 | Molecular Weight (Monoisotopic): 259.0975 | AlogP: 0.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.59 | CX Basic pKa: ┄ | CX LogP: 1.35 | CX LogD: 1.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.54 | Np Likeness Score: 1.23 |
| 1. Michne WF, Schroeder JD, Bailey TR, Neumann HC, Cooke D, Young DC, Hughes JV, Kingsley SD, Ryan KA, Putz HS.. (1995) Keto/enol epoxy steroids as HIV-1 Tat inhibitors: structure-activity relationships and pharmacophore localization., 38 (17): [PMID:7650672] [10.1021/jm00017a003] |
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