| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799501
Max Phase: Preclinical
Molecular Formula: C20H22ClN3O
Molecular Weight: 355.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1CCN(C(=O)N2CCc3cc(Cl)ccc32)CC1
Standard InChI: InChI=1S/C20H22ClN3O/c1-15-4-2-3-5-18(15)22-10-12-23(13-11-22)20(25)24-9-8-16-14-17(21)6-7-19(16)24/h2-7,14H,8-13H2,1H3
Standard InChI Key: XYFNATWVEOFZTG-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: 355.87 | Molecular Weight (Monoisotopic): 355.1451 | AlogP: 3.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.62 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.64 |
References
| 1. Szántó G,Makó A,Baska F,Bozó É,Domány-Kovács K,Kurkó D,Cselenyák A,Mohácsi R,Kordás KS,Bata I. (2020) New V1a receptor antagonist. Part 1. Synthesis and SAR development of urea derivatives., 30 (18): [PMID:32736211] [10.1016/j.bmcl.2020.127416] |
Source
Source(1):