| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137920
Max Phase: Preclinical
Molecular Formula: C22H32ClNO5
Molecular Weight: 425.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@@H](Cl)C(=O)C(C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C22H32ClNO5/c1-11(25)29-16-5-4-14-12-6-9-22(28)18(23)17(26)13(19(24)27)10-21(22,3)15(12)7-8-20(14,16)2/h12-16,18,28H,4-10H2,1-3H3,(H2,24,27)/t12-,13?,14-,15-,16-,18-,20-,21+,22+/m0/s1
Standard InChI Key: JVBFUVZEMULQSD-CQXXJCQUSA-N
Associated Targets(non-human)
tat Human immunodeficiency virus type 1 Tat protein (75 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 425.95 | Molecular Weight (Monoisotopic): 425.1969 | AlogP: 2.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 1.81 |
References
| 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] |
Source
Source(1):