| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580192
Max Phase: Preclinical
Molecular Formula: C21H24ClFN6O2
Molecular Weight: 446.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1
Standard InChI: InChI=1S/C21H24ClFN6O2/c1-30-14-19-25-26-21(29(19)17-5-6-20(31-2)24-12-17)28-9-7-27(8-10-28)13-15-3-4-16(23)11-18(15)22/h3-6,11-12H,7-10,13-14H2,1-2H3
Standard InChI Key: YJLWKCKMMHYJGA-UHFFFAOYSA-N
Associated Targets(Human)
Oxytocin receptor 1962 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: 446.91 | Molecular Weight (Monoisotopic): 446.1633 | AlogP: 2.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.12 | CX LogP: 3.05 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -2.42 |
References
| 1. Li X, Zhang Z, Chen Y, Wan H, Sun J, Wang B, Feng B, Hu B, Shi X, Feng J, Zhang L, He F, Bai C, Zhang L, Tao W.. (2019) Discovery of SHR1653, a Highly Potent and Selective OTR Antagonist with Improved Blood-Brain Barrier Penetration., 10 (6): [PMID:31223461] [10.1021/acsmedchemlett.9b00186] |
Source
Source(1):