| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190633
Max Phase: Preclinical
Molecular Formula: C31H34Cl2N4O3
Molecular Weight: 581.54
Associated Items:
Representations
Canonical SMILES: COC1(CNC2CCOCC2)CN(c2ccc(N3C(=O)C(C)(C)c4ncc(Cl)cc4-c4ccc(Cl)cc43)cc2)C1
Standard InChI: InChI=1S/C31H34Cl2N4O3/c1-30(2)28-26(14-21(33)16-34-28)25-9-4-20(32)15-27(25)37(29(30)38)24-7-5-23(6-8-24)36-18-31(19-36,39-3)17-35-22-10-12-40-13-11-22/h4-9,14-16,22,35H,10-13,17-19H2,1-3H3
Standard InChI Key: BNYLPHVXEHZIPS-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: 581.54 | Molecular Weight (Monoisotopic): 580.2008 | AlogP: 5.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.93 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 5.19 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.39 | Np Likeness Score: -0.36 |
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):