ID: ALA5270537
Chembl Id: CHEMBL5270537
Max Phase: Preclinical
Molecular Formula: C20H26N4O3
Molecular Weight: 370.45
Associated Items:
Canonical SMILES: COc1ccc(-n2nc(C(=O)N3CCCN(C)CC3)c3c2CCOC3)cc1
Standard InChI: InChI=1S/C20H26N4O3/c1-22-9-3-10-23(12-11-22)20(25)19-17-14-27-13-8-18(17)24(21-19)15-4-6-16(26-2)7-5-15/h4-7H,3,8-14H2,1-2H3
Standard InChI Key: NEFAWNHJRLNQCL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 370.45 | Molecular Weight (Monoisotopic): 370.2005 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 1.10 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -1.55 |
| 1. Roecker AJ, Schirripa KM, Loughran HM, Tong L, Liang T, Fillgrove KL, Kuo Y, Bleasby K, Collier H, Altman MD, Ford MC, Drolet RE, Cosden M, Jinn S, Hatcher NG, Yao L, Kandebo M, Vardigan JD, Flick RB, Liu X, Minnick C, Price LA, Watt ML, Lemaire W, Burlein C, Adam GC, Austin LA, Marcus JN, Smith SM, Fraley ME.. (2023) Pyrazole Ureas as Low Dose, CNS Penetrant Glucosylceramide Synthase Inhibitors for the Treatment of Parkinson's Disease., 14 (2.0): [PMID:36793422] [10.1021/acsmedchemlett.2c00441] |
Source(1):
