| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4292247
Max Phase: Preclinical
Molecular Formula: C33H27N7O4S
Molecular Weight: 617.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ncccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
Standard InChI: InChI=1S/C33H27N7O4S/c1-44-31-26(9-5-15-37-31)33(39-18-16-38(17-19-39)25-8-4-13-35-22-25)27-20-23(21-34)11-12-28(27)40(32(33)41)45(42,43)29-10-2-6-24-7-3-14-36-30(24)29/h2-15,20,22H,16-19H2,1H3
Standard InChI Key: IQJADMSRZMVXAU-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: 617.69 | Molecular Weight (Monoisotopic): 617.1845 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 3.72 | CX LogD: 3.71 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.28 | Np Likeness Score: -1.18 |
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):