| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3138293
Max Phase: Preclinical
Molecular Formula: C30H38O3
Molecular Weight: 446.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C30H38O3/c1-20(32)25-10-11-26-24-9-8-23-18-30(33,15-12-21-4-6-22(19-31)7-5-21)17-16-28(23,2)27(24)13-14-29(25,26)3/h4-7,19,23-27,33H,8-11,13-14,16-18H2,1-3H3/t23-,24+,25-,26+,27+,28+,29-,30-/m1/s1
Standard InChI Key: ABXCABAFMUGXHR-YAVATZFESA-N
Associated Targets(Human)
GABRA1 Tclin GABA-A receptor; alpha-1/beta-2/gamma-2 (1171 Activities)
Associated Targets(non-human)
Gabrp GABA-A receptor; anion channel (5731 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Gabrg1 GABA receptor gamma-1 subunit (26 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 446.63 | Molecular Weight (Monoisotopic): 446.2821 | AlogP: 5.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 5.82 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: 1.40 |
References
| 1. Upasani RB, Yang KC, Acosta-Burruel M, Konkoy CS, McLellan JA, Woodward RM, Lan NC, Carter RB, Hawkinson JE.. (1997) 3 alpha-Hydroxy-3 beta-(phenylethynyl)-5 beta-pregnan-20-ones: synthesis and pharmacological activity of neuroactive steroids with high affinity for GABAA receptors., 40 (1): [PMID:9016330] [10.1021/jm9605344] |
Source
Source(1):