| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283016
Max Phase: Preclinical
Molecular Formula: C19H21ClN6O
Molecular Weight: 384.87
Associated Items:
Representations
Canonical SMILES: Clc1cnc2n1CCCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
Standard InChI: InChI=1S/C19H21ClN6O/c20-15-12-22-19-25(15)11-3-4-16-23-24-18(26(16)19)13-6-8-14(9-7-13)27-17-5-1-2-10-21-17/h1-2,5,10,12-14H,3-4,6-9,11H2/t13-,14-
Standard InChI Key: CXXPPSRYQJMDLL-HDJSIYSDSA-N
Associated Targets(Human)
AVPR1A Tclin 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: 384.87 | Molecular Weight (Monoisotopic): 384.1465 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.65 | 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: 4.10 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -1.41 |
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):