| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3968557
Max Phase: Preclinical
Molecular Formula: C25H32N2O
Molecular Weight: 376.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(c5cccnc5)=CC[C@@H]34)[C@@]2(C)CC/C1=N\O
Standard InChI: InChI=1S/C25H32N2O/c1-16-19-7-6-18-21-9-8-20(17-5-4-14-26-15-17)25(21,3)12-10-22(18)24(19,2)13-11-23(16)27-28/h4-5,8,14-15,18,21-22,28H,6-7,9-13H2,1-3H3/b27-23+/t18-,21-,22-,24-,25+/m0/s1
Standard InChI Key: SMGPYVBOEYPOST-UMXDAQROSA-N
Associated Targets(Human)
Cytochrome P450 21 835 Activities
Cytochrome P450 17A1 3627 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver 3974 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cytochrome P450 11B 409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 376.54 | Molecular Weight (Monoisotopic): 376.2515 | AlogP: 6.26 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 4.82 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: 1.52 |
References
| 1. (2013) C-17-heteroaryl steroidal compounds as inhibitors of CYP11B, CYP17, and/or CYP21, |
Source
Source(1):