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ID: ALA5273314
Max Phase: Preclinical
Molecular Formula: C21H23F3N4O2
Molecular Weight: 420.44
Associated Items:
Representations
Canonical SMILES: O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(C(F)(F)F)cc2)c2c1COCC2
Standard InChI: InChI=1S/C21H23F3N4O2/c22-21(23,24)15-3-1-14(2-4-15)19-17-7-12-30-13-18(17)28(25-19)20(29)27-11-10-26-8-5-16(27)6-9-26/h1-4,16H,5-13H2
Standard InChI Key: SHQCJGRSHYCIQP-UHFFFAOYSA-N
Associated Targets(Human)
UGCG Tclin Ceramide glucosyltransferase (308 Activities)
HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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Associated Targets(non-human)
Abcg2 ATP-binding cassette sub-family G member 2 (64 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.44 | Molecular Weight (Monoisotopic): 420.1773 | AlogP: 3.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.78 | CX LogP: 2.31 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.82 |
References
| 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
Source(1):