| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649605
Max Phase: Preclinical
Molecular Formula: C29H32ClN3O2
Molecular Weight: 490.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(Cl)ccc2-c2ccccc21
Standard InChI: InChI=1S/C29H32ClN3O2/c1-29(2)26-6-4-3-5-24(26)25-12-7-20(30)19-27(25)33(28(29)34)23-10-8-21(9-11-23)31-15-16-32-22-13-17-35-18-14-22/h3-12,19,22,31-32H,13-18H2,1-2H3
Standard InChI Key: XMJSMHQXWAFCMA-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: 490.05 | Molecular Weight (Monoisotopic): 489.2183 | AlogP: 6.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.60 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 5.01 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -0.58 |
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):