| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798542
Max Phase: Preclinical
Molecular Formula: C19H21Cl2N5O
Molecular Weight: 406.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)N2CCN(c3ncccc3Cl)CC2)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C19H21Cl2N5O/c1-23-7-12-26(16-5-4-14(20)13-17(16)23)19(27)25-10-8-24(9-11-25)18-15(21)3-2-6-22-18/h2-6,13H,7-12H2,1H3
Standard InChI Key: VKOQDRQSQQGEAH-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: 406.32 | Molecular Weight (Monoisotopic): 405.1123 | AlogP: 3.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.60 |
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):