| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2337346
Max Phase: Preclinical
Molecular Formula: C24H40INO2
Molecular Weight: 501.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccc(I)o3)CC[C@]12C
Standard InChI: InChI=1S/C24H40INO2/c1-16(2)7-6-8-17(3)19-11-13-24(5)22(27)20(12-14-23(19,24)4)26-15-18-9-10-21(25)28-18/h9-10,16-17,19-20,22,26-27H,6-8,11-15H2,1-5H3/t17-,19-,20+,22-,23-,24+/m1/s1
Standard InChI Key: PWVPUSOWIGEZGE-DHXQKRHUSA-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: 501.49 | Molecular Weight (Monoisotopic): 501.2104 | AlogP: 6.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 6.66 | CX LogD: 5.65 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: 1.07 |
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):