| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5074961
Max Phase: Preclinical
Molecular Formula: C22H23ClN4O2
Molecular Weight: 410.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1Cc2c(Cl)cccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
Standard InChI: InChI=1S/C22H23ClN4O2/c23-18-4-3-5-19-17(18)12-15(28)13-20-25-26-22(27(19)20)14-7-9-16(10-8-14)29-21-6-1-2-11-24-21/h1-6,11,14-16,28H,7-10,12-13H2/t14-,15?,16-
Standard InChI Key: ZGKVRNBKCWSYNC-CMTYHBQSSA-N
Associated Targets(Human)
Vasopressin V1a receptor 5412 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 410.91 | Molecular Weight (Monoisotopic): 410.1510 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.01 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.87 |
References
| 1. Szeleczky Z, Szakács Z, Bozó É, Baska F, Vukics K, Lévai S, Temesvári K, Vass E, Béni Z, Krámos B, Magdó I, Szántay C, Kóti J, Domány-Kovács K, Greiner I, Bata I.. (2021) Synthesis and Characterization of New V1A Antagonist Compounds: The Separation of Four Atropisomeric Stereoisomers., 64 (14.0): [PMID:34255509] [10.1021/acs.jmedchem.1c00863] |
Source
Source(1):