| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642502
Max Phase: Preclinical
Molecular Formula: C29H33ClN4O2
Molecular Weight: 505.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)N(c1ccc(NCCNC3CCOCC3)cc1)C(=O)C(C)(C)c1ncc(Cl)cc1-2
Standard InChI: InChI=1S/C29H33ClN4O2/c1-19-4-9-24-25-17-20(30)18-33-27(25)29(2,3)28(35)34(26(24)16-19)23-7-5-21(6-8-23)31-12-13-32-22-10-14-36-15-11-22/h4-9,16-18,22,31-32H,10-15H2,1-3H3
Standard InChI Key: CINCRXZLKLNRDD-UHFFFAOYSA-N
Associated Targets(Human)
Parathyroid hormone receptor 47172 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 505.06 | Molecular Weight (Monoisotopic): 504.2292 | AlogP: 5.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.49 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 4.70 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.41 | Np Likeness Score: -0.73 |
References
| 1. Arai Y, Kiyotsuka Y, Kagechika K, Nishi T, Inui M, Nagamochi M, Oyama K, Izumi M.. (2020) Discovery of novel, potent, and orally bioavailable pyrido[2,3-d][1]benzazepin-6-one antagonists for parathyroid hormone receptor 1., 28 (11): [PMID:32345459] [10.1016/j.bmc.2020.115524] |
Source
Source(1):