| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800395
Max Phase: Preclinical
Molecular Formula: C21H20ClFN4O2S
Molecular Weight: 446.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc(F)cc1)N1CCC(c2nnc3n2-c2ccc(Cl)cc2CC3)CC1
Standard InChI: InChI=1S/C21H20ClFN4O2S/c22-16-2-7-19-15(13-16)1-8-20-24-25-21(27(19)20)14-9-11-26(12-10-14)30(28,29)18-5-3-17(23)4-6-18/h2-7,13-14H,1,8-12H2
Standard InChI Key: YOEYYKDHZGGVHZ-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: 446.94 | Molecular Weight (Monoisotopic): 446.0980 | AlogP: 3.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -2.03 |
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):