| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450707
Max Phase: Preclinical
Molecular Formula: C23H27ClN4O2
Molecular Weight: 426.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNc1ccc(N2C(=O)CN(C3CCCCC3)C(=O)c3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C23H27ClN4O2/c24-16-6-11-20-21(14-16)28(19-9-7-17(8-10-19)26-13-12-25)22(29)15-27(23(20)30)18-4-2-1-3-5-18/h6-11,14,18,26H,1-5,12-13,15,25H2
Standard InChI Key: MQBMWNMCQIYUGF-UHFFFAOYSA-N
Associated Targets(Human)
PTH1R Tclin 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: 426.95 | Molecular Weight (Monoisotopic): 426.1823 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.67 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 2.81 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -0.99 |
References
| 1. Arai Y, Kiyotsuka Y, Shimada K, Oyama K, Izumi M.. (2019) Discovery of novel PTHR1 antagonists: Design, synthesis, and structure activity relationships., 29 (18): [PMID:31383587] [10.1016/j.bmcl.2019.07.052] |
Source
Source(1):