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ID: ALA2336939
Max Phase: Preclinical
Molecular Formula: C27H43NO
Molecular Weight: 397.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)C2=O)c1C
Standard InChI: InChI=1S/C27H43NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24,28H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,26-,27+/m1/s1
Standard InChI Key: YLOVBHCJDDEJJE-RAKDNQCLSA-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: 397.65 | Molecular Weight (Monoisotopic): 397.3345 | AlogP: 7.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 8.36 | CX LogD: 8.36 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 1.02 |
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):