| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201635
Max Phase: Preclinical
Molecular Formula: C34H35Cl2FN4O3
Molecular Weight: 637.58
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(N3CC(F)(CNC45CCC(C(=O)O)(CC4)CC5)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
Standard InChI: InChI=1S/C34H35Cl2FN4O3/c1-31(2)28-26(15-22(36)17-38-28)25-8-3-21(35)16-27(25)41(29(31)42)24-6-4-23(5-7-24)40-19-33(37,20-40)18-39-34-12-9-32(10-13-34,11-14-34)30(43)44/h3-8,15-17,39H,9-14,18-20H2,1-2H3,(H,43,44)
Standard InChI Key: YRPOFZVFXCGGNK-UHFFFAOYSA-N
Associated Targets(Human)
Parathyroid hormone receptor 47172 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: 637.58 | Molecular Weight (Monoisotopic): 636.2070 | AlogP: 7.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.77 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.39 | CX Basic pKa: 9.35 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.30 | Np Likeness Score: -0.39 |
References
| 1. Arai Y, Kiyotsuka Y, Nagamochi M, Oyama K, Izumi M.. (2022) Lead optimization of pyrido[2,3-d][1]benzazepin-6-one derivatives leading to the discovery of a potent, selective, and orally available human parathyroid hormone receptor 1 (hPTHR1) antagonist (DS69910557)., 64 [PMID:35487102] [10.1016/j.bmc.2022.116763] |
Source
Source(1):