| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4281615
Max Phase: Preclinical
Molecular Formula: C32H27ClN6O4S
Molecular Weight: 627.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ncccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C32H27ClN6O4S/c1-43-30-25(9-5-15-36-30)32(38-18-16-37(17-19-38)24-8-4-13-34-21-24)26-20-23(33)11-12-27(26)39(31(32)40)44(41,42)28-10-2-6-22-7-3-14-35-29(22)28/h2-15,20-21H,16-19H2,1H3
Standard InChI Key: VDTJCIRWCRGMPT-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: 627.13 | Molecular Weight (Monoisotopic): 626.1503 | AlogP: 4.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: -1.13 |
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):