| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283584
Max Phase: Preclinical
Molecular Formula: C18H20ClN7
Molecular Weight: 369.86
Associated Items:
Representations
Canonical SMILES: Clc1cnc2n1CCCc1nnc(C3CCN(c4ccccn4)CC3)n1-2
Standard InChI: InChI=1S/C18H20ClN7/c19-14-12-21-18-25(14)9-3-5-16-22-23-17(26(16)18)13-6-10-24(11-7-13)15-4-1-2-8-20-15/h1-2,4,8,12-13H,3,5-7,9-11H2
Standard InChI Key: XFJDTWSWPPZLAN-UHFFFAOYSA-N
Associated Targets(Human)
Vasopressin V1a receptor 5412 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: 369.86 | Molecular Weight (Monoisotopic): 369.1469 | AlogP: 2.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.45 | CX LogP: 2.11 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -2.00 |
References
| 1. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
Source
Source(1):