| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795303
Max Phase: Preclinical
Molecular Formula: C18H17ClN6
Molecular Weight: 352.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)nc1[nH]nc(C3CCN(c4ccccn4)CC3)n12
Standard InChI: InChI=1S/C18H17ClN6/c19-13-4-5-15-14(11-13)21-18-23-22-17(25(15)18)12-6-9-24(10-7-12)16-3-1-2-8-20-16/h1-5,8,11-12H,6-7,9-10H2,(H,21,23)
Standard InChI Key: GLYUGSLFCFIWKI-UHFFFAOYSA-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: 352.83 | Molecular Weight (Monoisotopic): 352.1203 | AlogP: 3.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 6.54 | CX LogP: 3.15 | CX LogD: 3.09 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -2.12 |
References
| 1. Bozó É,Baska F,Lövei K,Szántó G,Domány-Kovács K,Kurkó D,Szondiné Kordás K,Szokoli T,Bata I. (2020) New V1a receptor antagonist. Part 2. Identification and optimization of triazolobenzazepines., 30 (18.0): [PMID:32731087] [10.1016/j.bmcl.2020.127417] |
Source
Source(1):