| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349161
Max Phase: Preclinical
Molecular Formula: C28H46N2O2
Molecular Weight: 442.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C=C[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(C)(C)CC(C)(C)C)[C@@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C28H46N2O2/c1-25(2,3)17-26(4,5)29-24(32)21-11-10-19-18-9-12-22-28(7,16-14-23(31)30(22)8)20(18)13-15-27(19,21)6/h14,16,18-22H,9-13,15,17H2,1-8H3,(H,29,32)/t18-,19-,20-,21+,22?,27-,28+/m0/s1
Standard InChI Key: LZVXKVSVIJONDQ-MPWOCOFISA-N
Associated Targets(Human)
Steroid 5-alpha-reductase 2 937 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: 442.69 | Molecular Weight (Monoisotopic): 442.3559 | AlogP: 5.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: 1.07 |
References
| 1. Rasmusson GH, Reynolds GF, Steinberg NG, Walton E, Patel GF, Liang T, Cascieri MA, Cheung AH, Brooks JR, Berman C.. (1986) Azasteroids: structure-activity relationships for inhibition of 5 alpha-reductase and of androgen receptor binding., 29 (11): [PMID:3783591] [10.1021/jm00161a028] |
Source
Source(1):