| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3416767
Max Phase: Preclinical
Molecular Formula: C25H24N2O2S
Molecular Weight: 416.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCSc3cccc(C)c32)cc1
Standard InChI: InChI=1S/C25H24N2O2S/c1-17-7-3-4-9-21(17)24(28)26-20-13-11-19(12-14-20)25(29)27-15-6-16-30-22-10-5-8-18(2)23(22)27/h3-5,7-14H,6,15-16H2,1-2H3,(H,26,28)
Standard InChI Key: LQCRQEJXMNDRFQ-UHFFFAOYSA-N
Associated Targets(Human)
AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)
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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 |
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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: 416.55 | Molecular Weight (Monoisotopic): 416.1558 | AlogP: 5.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.68 |
References
| 1. Yoneda T, Tabata H, Tasaka T, Oshitari T, Takahashi H, Natsugari H.. (2015) N-benzoyl-1,5-benzothiazepine and its S-oxide as vasopressin receptor ligands: insight into the active stereochemistry around the seven-membered ring., 58 (7): [PMID:25774991] [10.1021/acs.jmedchem.5b00289] |
| 2. Yoneda T, Tabata H, Tasaka T, Oshitari T, Takahashi H, Natsugari H.. (2015) N-benzoyl-1,5-benzothiazepine and its S-oxide as vasopressin receptor ligands: insight into the active stereochemistry around the seven-membered ring., 58 (7): [PMID:25774991] [10.1021/acs.jmedchem.5b00289] |
| 3. Yoneda T, Tabata H, Tasaka T, Oshitari T, Takahashi H, Natsugari H.. (2015) N-benzoyl-1,5-benzothiazepine and its S-oxide as vasopressin receptor ligands: insight into the active stereochemistry around the seven-membered ring., 58 (7): [PMID:25774991] [10.1021/acs.jmedchem.5b00289] |
| 4. Glunz PW.. (2018) Recent encounters with atropisomerism in drug discovery., 28 (2.0): [PMID:29223590] [10.1016/j.bmcl.2017.11.050] |
Source
Source(1):