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ID: ALA222698
Max Phase: Preclinical
Molecular Formula: C15H17ClFN3O2
Molecular Weight: 325.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1
Standard InChI: InChI=1S/C15H17ClFN3O2/c16-12-6-5-7-13(17)11(12)10-18-19-14(21)15(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9H2,(H,19,21)/b18-10+
Standard InChI Key: XNAKUXDXBISHQG-VCHYOVAHSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Cellular tumor antigen p53 48468 Activities
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HEK293 82097 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Molecule Features
| 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 |
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: 325.77 | Molecular Weight (Monoisotopic): 325.0993 | AlogP: 2.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -2.16 |
References
| 1. Kaiser D, Terfloth L, Kopp S, Schulz J, de Laet R, Chiba P, Ecker GF, Gasteiger J.. (2007) Self-organizing maps for identification of new inhibitors of P-glycoprotein., 50 (7): [PMID:17352460] [10.1021/jm060604z] |
| 2. PubChem BioAssay data set, |
| 3. Ecker GF and Chiba P. Structure-activity data for a series of P-glycoprotein inhibitors (Supplementary Data to CHEMBL1142990), [10.6019/CHEMBL2449286] |
Source
Source(3):