| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2336938
Max Phase: Preclinical
Molecular Formula: C25H45NO2
Molecular Weight: 391.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)[C@@H](N3C(C)COCC3C)CC[C@]12C
Standard InChI: InChI=1S/C25H45NO2/c1-17(2)9-8-10-18(3)21-11-13-25(7)23(27)22(12-14-24(21,25)6)26-19(4)15-28-16-20(26)5/h17-22H,8-16H2,1-7H3/t18-,19?,20?,21-,22+,24-,25+/m1/s1
Standard InChI Key: VCIZNRHEHKYVLY-HESDOTHQSA-N
Associated Targets(Human)
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase 102 Activities
Associated Targets(non-human)
Yarrowia lipolytica 267 Activities
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Saccharomyces cerevisiae 19171 Activities
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Nakaseomyces glabratus 9108 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: 391.64 | Molecular Weight (Monoisotopic): 391.3450 | AlogP: 5.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.87 | CX LogP: 6.69 | CX LogD: 6.58 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: 1.57 |
References
| 1. König M, Müller C, Bracher F.. (2013) Stereoselective synthesis of a new class of potent and selective inhibitors of human Δ8,7-sterol isomerase., 21 (7): [PMID:23433667] [10.1016/j.bmc.2013.01.041] |
Source
Source(1):