| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640618
Max Phase: Preclinical
Molecular Formula: C27H40N2O3
Molecular Weight: 440.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc([C@H]2C[C@@]3(C)C(CC[C@@H]3[N+](=O)[O-])C3CC[C@H]4C[C@](C)(O)CCC4C32)cc1
Standard InChI: InChI=1S/C27H40N2O3/c1-26(30)14-13-20-18(15-26)7-10-21-23-11-12-24(29(31)32)27(23,2)16-22(25(20)21)17-5-8-19(9-6-17)28(3)4/h5-6,8-9,18,20-25,30H,7,10-16H2,1-4H3/t18-,20?,21?,22+,23?,24-,25?,26+,27-/m0/s1
Standard InChI Key: LMFXDBRFRKVFFT-WSNQEUFISA-N
Associated Targets(non-human)
GABA-B receptor 1 79 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: 440.63 | Molecular Weight (Monoisotopic): 440.3039 | AlogP: 5.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 5.26 | CX LogP: 5.26 | CX LogD: 5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: 1.04 |
References
| 1. (2013) Androstane and pregnane steroids with potent allosteric GABA receptor chloride ionophore modulating properties, |
Source
Source(1):