| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA341490
Max Phase: Preclinical
Molecular Formula: C20H21NO2S
Molecular Weight: 339.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
Standard InChI: InChI=1S/C20H21NO2S/c1-16-6-8-18(9-7-16)24(22,23)21-14-12-20(13-15-21)11-10-17-4-2-3-5-19(17)20/h2-11H,12-15H2,1H3
Standard InChI Key: VRVIZJNFYYAUKC-UHFFFAOYSA-N
Associated Targets(Human)
Oxytocin receptor 1962 Activities
Associated Targets(non-human)
Oxytocin receptor 839 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Vasopressin receptor 377 Activities
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Vasopressin V1a receptor 612 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Vasopressin V2 receptor 776 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 339.46 | Molecular Weight (Monoisotopic): 339.1293 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.76 |
References
| 1. Evans BE, Leighton JL, Rittle KE, Gilbert KF, Lundell GF, Gould NP, Hobbs DW, DiPardo RM, Veber DF, Pettibone DJ.. (1992) Orally active, nonpeptide oxytocin antagonists., 35 (21): [PMID:1331449] [10.1021/jm00099a020] |
| 2. Borthwick AD.. (2010) Oral oxytocin antagonists., 53 (18): [PMID:20550119] [10.1021/jm901812z] |
Source
Source(1):