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ID: ALA2336941
Max Phase: Preclinical
Molecular Formula: C25H47NO
Molecular Weight: 377.66
Molecule Type: Small molecule
Associated Items:
ID: ALA2336941
Max Phase: Preclinical
Molecular Formula: C25H47NO
Molecular Weight: 377.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3CCC(C)CC3)CC[C@]12C
Standard InChI: InChI=1S/C25H47NO/c1-18(2)8-7-9-20(4)21-10-14-25(6)23(27)22(11-15-24(21,25)5)26-16-12-19(3)13-17-26/h18-23,27H,7-17H2,1-6H3/t20-,21-,22+,23+,24-,25+/m1/s1
Standard InChI Key: HBYGMFZKWCCWDK-LUXCBIKGSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 377.66 | Molecular Weight (Monoisotopic): 377.3658 | AlogP: 6.13 | #Rotatable Bonds: 6 |
Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 10.45 | CX LogP: 6.45 | CX LogD: 3.52 |
Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: 1.58 |
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(1):