| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4541000
Max Phase: Preclinical
Molecular Formula: C25H32ClN5O
Molecular Weight: 454.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C1N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
Standard InChI: InChI=1S/C25H32ClN5O/c1-30(2)24-25(32)31(20-11-9-19(10-12-20)28-15-14-27)22-16-18(26)8-13-21(22)23(29-24)17-6-4-3-5-7-17/h8-13,16-17,24,28H,3-7,14-15,27H2,1-2H3
Standard InChI Key: AHGBTLWIVWTCMX-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: 454.02 | Molecular Weight (Monoisotopic): 453.2295 | AlogP: 4.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.96 | Molecular Species: BASE | HBA: 5 | 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: 4.04 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -0.79 |
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):