| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4287250
Max Phase: Preclinical
Molecular Formula: C28H29ClN4O7S
Molecular Weight: 601.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(C)C(=O)[C@H]3C)c3cc(Cl)ccc32)c(OC)c1
Standard InChI: InChI=1S/C28H29ClN4O7S/c1-17-26(34)31(2)13-14-32(17)28(20-7-6-12-30-25(20)40-5)21-15-18(29)8-10-22(21)33(27(28)35)41(36,37)24-11-9-19(38-3)16-23(24)39-4/h6-12,15-17H,13-14H2,1-5H3/t17-,28?/m1/s1
Standard InChI Key: NJDZFIMDSNJFRI-WPUOIDIFSA-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: 601.08 | Molecular Weight (Monoisotopic): 600.1445 | AlogP: 2.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.58 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.18 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.40 | Np Likeness Score: -0.79 |
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):