| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4288837
Max Phase: Preclinical
Molecular Formula: C34H33N5O6S
Molecular Weight: 639.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
Standard InChI: InChI=1S/C34H33N5O6S/c1-4-45-30-8-6-5-7-27(30)34(38-19-17-37(18-20-38)25-13-15-36-16-14-25)28-21-24(23-35)9-11-29(28)39(33(34)40)46(41,42)32-12-10-26(43-2)22-31(32)44-3/h5-16,21-22H,4,17-20H2,1-3H3
Standard InChI Key: UIUNVFNGUFMJDP-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: 639.73 | Molecular Weight (Monoisotopic): 639.2152 | AlogP: 4.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 125.30 | 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: 4.23 | CX LogD: 3.39 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.26 | Np Likeness Score: -1.04 |
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):