ID: ALA3260783
Chembl Id: CHEMBL3260783
Cas Number: 1434927-54-4
PubChem CID: 72845833
Max Phase: Preclinical
Molecular Formula: C18H22FN3O
Molecular Weight: 315.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC1(C(=O)NCCCn1ccnc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H22FN3O/c1-17(2)12-18(17,14-4-6-15(19)7-5-14)16(23)21-8-3-10-22-11-9-20-13-22/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,21,23)
Standard InChI Key: MBTXJGAIMKPLBE-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 315.39 | Molecular Weight (Monoisotopic): 315.1747 | AlogP: 2.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.79 | CX LogP: 2.36 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.99 |
| 1. Geldenhuys WJ, Aring D, Sadana P.. (2014) A novel Lipoprotein lipase (LPL) agonist rescues the enzyme from inhibition by angiopoietin-like 4 (ANGPTL4)., 24 (9): [PMID:24703657] [10.1016/j.bmcl.2014.03.021] |
| 2. Geldenhuys WJ, Yonutas HM, Morris DL, Sullivan PG, Darvesh AS, Leeper TC.. (2016) Identification of small molecules that bind to the mitochondrial protein mitoNEET., 26 (21): [PMID:27687671] [10.1016/j.bmcl.2016.09.009] |
| 3. Geldenhuys WJ, Caporoso J, Leeper TC, Lee YK, Lin L, Darvesh AS, Sadana P.. (2017) Structure-activity and in vivo evaluation of a novel lipoprotein lipase (LPL) activator., 27 (2): [PMID:27913180] [10.1016/j.bmcl.2016.11.053] |
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