ID: ALA4224813
Chembl Id: CHEMBL4224813
PubChem CID: 145969425
Max Phase: Preclinical
Molecular Formula: C18H22FN3OS
Molecular Weight: 347.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C(C(=O)NCCCc2cnc(N)s2)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C18H22FN3OS/c1-18(2)14(11-5-7-12(19)8-6-11)15(18)16(23)21-9-3-4-13-10-22-17(20)24-13/h5-8,10,14-15H,3-4,9H2,1-2H3,(H2,20,22)(H,21,23)
Standard InChI Key: KSYAPRJOVGOKOQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 347.46 | Molecular Weight (Monoisotopic): 347.1468 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.87 | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.76 |
| 1. Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF.. (2018) Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia., 28 (10): [PMID:29650292] [10.1016/j.bmcl.2018.03.061] |
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