| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284730
Max Phase: Preclinical
Molecular Formula: C36H31FN6O5S
Molecular Weight: 678.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)c3cccnc23)c2ccc(C#N)cc21
Standard InChI: InChI=1S/C36H31FN6O5S/c1-3-48-32-10-7-26(47-2)22-29(32)36(42-19-17-41(18-20-42)25-12-15-39-16-13-25)28-21-24(23-38)6-9-31(28)43(35(36)44)49(45,46)33-11-8-30(37)27-5-4-14-40-34(27)33/h4-16,21-22H,3,17-20H2,1-2H3
Standard InChI Key: STHFKBWMSGXLJU-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: 678.75 | Molecular Weight (Monoisotopic): 678.2061 | AlogP: 4.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.96 | Molecular Species: BASE | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 4.68 | CX LogD: 3.85 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: -1.19 |
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):