| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1793876
Max Phase: Preclinical
Molecular Formula: C26H45NO
Molecular Weight: 387.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H45NO/c1-17(2)12-15-27-18(3)22-8-9-23-21-7-6-19-16-20(28)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27-28H,7-16H2,1-5H3/t18?,20-,21-,22+,23-,24-,25-,26+/m0/s1
Standard InChI Key: PCLDERUMTJBTMY-BKHUXWMWSA-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: 387.65 | Molecular Weight (Monoisotopic): 387.3501 | AlogP: 5.95 | #Rotatable Bonds: 5 |
| 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: 11.09 | CX LogP: 5.31 | CX LogD: 2.20 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 2.20 |
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):