| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192509
Max Phase: Preclinical
Molecular Formula: C31H32Cl2N4O4
Molecular Weight: 595.53
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(N3CC(CNC4CCOCC4)(C(=O)O)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
Standard InChI: InChI=1S/C31H32Cl2N4O4/c1-30(2)27-25(13-20(33)15-34-27)24-8-3-19(32)14-26(24)37(28(30)38)23-6-4-22(5-7-23)36-17-31(18-36,29(39)40)16-35-21-9-11-41-12-10-21/h3-8,13-15,21,35H,9-12,16-18H2,1-2H3,(H,39,40)
Standard InChI Key: RLWJAQOAGHDLCN-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: 595.53 | Molecular Weight (Monoisotopic): 594.1801 | AlogP: 5.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.00 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 10.37 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: -0.42 |
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):