| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4462333
Max Phase: Preclinical
Molecular Formula: C23H29ClN4O
Molecular Weight: 412.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCNc1ccc(N2C(=O)CN(C3CCCCC3)Cc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C23H29ClN4O/c24-18-7-6-17-15-27(20-4-2-1-3-5-20)16-23(29)28(22(17)14-18)21-10-8-19(9-11-21)26-13-12-25/h6-11,14,20,26H,1-5,12-13,15-16,25H2
Standard InChI Key: WZTGBTZLIFUZLM-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: 412.97 | Molecular Weight (Monoisotopic): 412.2030 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.60 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 3.45 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -0.94 |
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):