ID: ALA279569
Chembl Id: CHEMBL279569
PubChem CID: 10383339
Max Phase: Preclinical
Molecular Formula: C23H45NO
Molecular Weight: 351.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
Standard InChI: InChI=1S/C23H45NO/c1-4-5-6-7-8-9-10-11-12-13-17-24-18-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+/m0/s1
Standard InChI Key: NIGRKYJRTIZDFW-CWBXHPNXSA-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: 351.62 | Molecular Weight (Monoisotopic): 351.3501 | AlogP: 6.03 | #Rotatable Bonds: 11 |
| 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: 10.16 | CX LogP: 6.35 | CX LogD: 3.67 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: 0.97 |
| 1. Wannamaker M, Waid PP, Moore WR, Schatzman GL, Van Sickle WA, Wilson PK. (1993) Inhibition of 2,3-oxidosqualene cyclase by N-alkylpiperidines, 3 (6): [10.1016/S0960-894X(00)80309-1] |
| 2. Wannamaker MW, Waid PP, Van Sickle WA, McCarthy JR, Wilson PK, Schatzman GL, Moore WR.. (1992) N-(1-oxododecyl)-4 alpha,10-dimethyl-8-aza-trans-decal-3 beta-ol: a potent competitive inhibitor of 2,3-oxidosqualene cyclase., 35 (19): [PMID:1404239] [10.1021/jm00097a017] |
| 3. Taton M, Benveniste P, Rahier A.. (1989) Microsomal delta 8,14-sterol delta 14-reductase in higher plants. Characterization and inhibition by analogues of a presumptive carbocationic intermediate of the reduction reaction., 185 (3): [PMID:2591378] [10.1111/j.1432-1033.1989.tb15156.x] |
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