| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187312
Max Phase: Preclinical
Molecular Formula: C30H33FN4O3
Molecular Weight: 516.62
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(=O)N2CCCN(CCCN3CCOCC3)c3ccccc32)cc1)c1ccccc1F
Standard InChI: InChI=1S/C30H33FN4O3/c31-26-8-2-1-7-25(26)29(36)32-24-13-11-23(12-14-24)30(37)35-18-6-17-34(27-9-3-4-10-28(27)35)16-5-15-33-19-21-38-22-20-33/h1-4,7-14H,5-6,15-22H2,(H,32,36)
Standard InChI Key: NEOBLXKWOGVJGO-UHFFFAOYSA-N
Associated Targets(Human)
Vasopressin V2 receptor 2912 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 516.62 | Molecular Weight (Monoisotopic): 516.2537 | AlogP: 4.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.11 | CX LogP: 4.02 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.50 | Np Likeness Score: -1.83 |
References
| 1. Cao X, Wang P, Yuan H, Zhang H, He Y, Fu K, Fang Q, Liu H, Su L, Yin L, Xu P, Xie Y, Xiong X, Wang J, Zhu X, Guo D.. (2022) Benzodiazepine Derivatives as Potent Vasopressin V2 Receptor Antagonists for the Treatment of Autosomal Dominant Kidney Disease., 65 (13.0): [PMID:35579344] [10.1021/acs.jmedchem.2c00567] |
Source
Source(1):