ID: ALA3138234
Chembl Id: CHEMBL3138234
PubChem CID: 76329490
Max Phase: Preclinical
Molecular Formula: C22H29NO4
Molecular Weight: 371.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)C(C#N)C[C@]5(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C22H29NO4/c1-12(24)26-17-5-4-15-14-6-9-22-19(27-22)18(25)13(11-23)10-21(22,3)16(14)7-8-20(15,17)2/h13-17,19H,4-10H2,1-3H3/t13?,14-,15-,16-,17-,19+,20-,21+,22+/m0/s1
Standard InChI Key: ZBTXSCNVEPQBSY-OUPIOHOXSA-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: 371.48 | Molecular Weight (Monoisotopic): 371.2097 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 79.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.94 | CX Basic pKa: ┄ | CX LogP: 3.09 | CX LogD: 3.08 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: 2.03 |
| 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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