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ID: ALA2336920
Max Phase: Preclinical
Molecular Formula: C26H42ClNO
Molecular Weight: 420.08
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](NCc3cccc(Cl)c3)CC[C@]12C
Standard InChI: InChI=1S/C26H42ClNO/c1-18(2)8-6-9-19(3)22-12-14-26(5)24(29)23(13-15-25(22,26)4)28-17-20-10-7-11-21(27)16-20/h7,10-11,16,18-19,22-24,28-29H,6,8-9,12-15,17H2,1-5H3/t19-,22-,23+,24-,25-,26+/m1/s1
Standard InChI Key: XLTRIZPFRLTWED-DQTYAKANSA-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: 420.08 | Molecular Weight (Monoisotopic): 419.2955 | AlogP: 6.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 7.25 | CX LogD: 5.50 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: 0.86 |
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):