| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516490
Max Phase: Preclinical
Molecular Formula: C26H33ClN4O
Molecular Weight: 453.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
Standard InChI: InChI=1S/C26H33ClN4O/c1-17(2)24-26(32)31(21-11-9-20(10-12-21)29-15-14-28)23-16-19(27)8-13-22(23)25(30-24)18-6-4-3-5-7-18/h8-13,16-18,24,29H,3-7,14-15,28H2,1-2H3
Standard InChI Key: PBJCALFYRONUIR-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: 453.03 | Molecular Weight (Monoisotopic): 452.2343 | AlogP: 5.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 5.08 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -0.70 |
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):