| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798616
Max Phase: Preclinical
Molecular Formula: C20H23ClN4O
Molecular Weight: 370.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N1CCN(Cc2ccccc2)CC1)N1CCNc2cc(Cl)ccc21
Standard InChI: InChI=1S/C20H23ClN4O/c21-17-6-7-19-18(14-17)22-8-9-25(19)20(26)24-12-10-23(11-13-24)15-16-4-2-1-3-5-16/h1-7,14,22H,8-13,15H2
Standard InChI Key: JVHHVNDMLYXVHU-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: 370.88 | Molecular Weight (Monoisotopic): 370.1560 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.89 | CX LogP: 2.67 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -1.48 |
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):