| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799412
Max Phase: Preclinical
Molecular Formula: C22H23BrN4O
Molecular Weight: 439.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Brc1ccc2c(c1)CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
Standard InChI: InChI=1S/C22H23BrN4O/c23-17-9-12-19-16(14-17)4-3-5-20-25-26-22(27(19)20)15-7-10-18(11-8-15)28-21-6-1-2-13-24-21/h1-2,6,9,12-15,18H,3-5,7-8,10-11H2/t15-,18-
Standard InChI Key: OLSVRFJWKUBBPF-RZDIXWSQSA-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: 439.36 | Molecular Weight (Monoisotopic): 438.1055 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.06 | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.32 |
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):