| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4285386
Max Phase: Preclinical
Molecular Formula: C31H29ClN4O5S
Molecular Weight: 605.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C31H29ClN4O5S/c1-40-27-10-4-3-9-24(27)31(35-18-16-34(17-19-35)23-8-7-15-33-21-23)25-20-22(32)13-14-26(25)36(30(31)37)42(38,39)29-12-6-5-11-28(29)41-2/h3-15,20-21H,16-19H2,1-2H3
Standard InChI Key: TXDFHOMIDMZXIU-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: 605.12 | Molecular Weight (Monoisotopic): 604.1547 | AlogP: 4.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.59 | CX LogP: 4.78 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: -0.99 |
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):