| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4293297
Max Phase: Preclinical
Molecular Formula: C33H32N6O6S
Molecular Weight: 640.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ncccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
Standard InChI: InChI=1S/C33H32N6O6S/c1-4-45-31-26(6-5-13-36-31)33(38-18-16-37(17-19-38)24-11-14-35-15-12-24)27-20-23(22-34)7-9-28(27)39(32(33)40)46(41,42)30-10-8-25(43-2)21-29(30)44-3/h5-15,20-21H,4,16-19H2,1-3H3
Standard InChI Key: JBZOORZGPVOAMS-UHFFFAOYSA-N
Associated Targets(Human)
Vasopressin V1b receptor 1301 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: 640.72 | Molecular Weight (Monoisotopic): 640.2104 | AlogP: 3.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 138.19 | Molecular Species: BASE | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 3.60 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.27 | Np Likeness Score: -1.16 |
References
| 1. Geneste H, Bhowmik S, van Gaalen MM, Hornberger W, Hutchins CW, Netz A, Oost T, Unger L.. (2018) Novel, potent, selective and brain penetrant vasopressin 1b receptor antagonists., 28 (19): [PMID:30098866] [10.1016/j.bmcl.2018.07.043] |
Source
Source(1):