| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294472
Max Phase: Preclinical
Molecular Formula: C26H25ClN4O7S
Molecular Weight: 573.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCNC(=O)C3)c3cc(Cl)ccc32)c(OC)c1
Standard InChI: InChI=1S/C26H25ClN4O7S/c1-36-17-7-9-22(21(14-17)37-2)39(34,35)31-20-8-6-16(27)13-19(20)26(25(31)33,30-12-11-28-23(32)15-30)18-5-4-10-29-24(18)38-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,28,32)
Standard InChI Key: JZWQJUCHXCRSSB-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: 573.03 | Molecular Weight (Monoisotopic): 572.1132 | AlogP: 2.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 1.91 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.45 | Np Likeness Score: -0.88 |
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):