| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2143908
Max Phase: Preclinical
Molecular Formula: C29H36N4O6
Molecular Weight: 536.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCCN2CCOCC2)c2ccccc21
Standard InChI: InChI=1S/C29H36N4O6/c1-5-33-19-21(22-8-6-7-9-24(22)33)16-23(29(35)30-10-11-32-12-14-39-15-13-32)31-28(34)20-17-25(36-2)27(38-4)26(18-20)37-3/h6-9,16-19H,5,10-15H2,1-4H3,(H,30,35)(H,31,34)/b23-16-
Standard InChI Key: NOJRHGNBQMDZPZ-KQWNVCNZSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 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: 536.63 | Molecular Weight (Monoisotopic): 536.2635 | AlogP: 2.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 103.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.60 | CX Basic pKa: 6.14 | CX LogP: 2.08 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):