| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797387
Max Phase: Preclinical
Molecular Formula: C23H27N5
Molecular Weight: 373.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1)CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
Standard InChI: InChI=1S/C23H27N5/c1-2-17-9-10-20-19(16-17)6-5-8-22-25-26-23(28(20)22)18-11-14-27(15-12-18)21-7-3-4-13-24-21/h3-4,7,9-10,13,16,18H,2,5-6,8,11-12,14-15H2,1H3
Standard InChI Key: FUULAPMDYQRHDT-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: 373.50 | Molecular Weight (Monoisotopic): 373.2266 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.45 | CX LogP: 4.48 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -1.82 |
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):