| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643152
Max Phase: Preclinical
Molecular Formula: C31H40ClN3O2
Molecular Weight: 522.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCNC3CCOCC3)cc2)C1=O
Standard InChI: InChI=1S/C31H40ClN3O2/c1-31(2)21-28(22-6-4-3-5-7-22)27-13-8-23(32)20-29(27)35(30(31)36)26-11-9-24(10-12-26)33-16-17-34-25-14-18-37-19-15-25/h8-13,20-22,25,33-34H,3-7,14-19H2,1-2H3
Standard InChI Key: WBZNPERKZNJHGD-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: 522.13 | Molecular Weight (Monoisotopic): 521.2809 | AlogP: 7.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.60 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 5.88 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.40 |
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):