| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1793871
Max Phase: Preclinical
Molecular Formula: C27H49NO
Molecular Weight: 403.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)NCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C27H49NO/c1-18(2)13-16-28-19(3)23-9-10-24-22-8-7-20-17-21(29-6)11-14-26(20,4)25(22)12-15-27(23,24)5/h18-25,28H,7-17H2,1-6H3/t19?,20?,21-,22-,23+,24-,25-,26-,27+/m0/s1
Standard InChI Key: FPYGMKMGRVHQNZ-ROHAWPQESA-N
Associated Targets(non-human)
Cytochrome P450 11A1 161 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 403.70 | Molecular Weight (Monoisotopic): 403.3814 | AlogP: 6.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 21.26 | 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: 11.09 | CX LogP: 6.36 | CX LogD: 3.25 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: 1.67 |
References
| 1. Lu MC, Delaney NG, Counsell RE.. (1981) Inhibition of cholesterol side-chain cleavage. 4. Synthesis of A or B ring modified azacholesterols., 24 (9): [PMID:7288817] [10.1021/jm00141a004] |
Source
Source(1):