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ID: ALA4064138
Max Phase: Preclinical
Molecular Formula: C16H15Cl2FN2O5S2
Molecular Weight: 469.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
Standard InChI: InChI=1S/C16H15Cl2FN2O5S2/c17-13-9-14(18)16(28(24,25)21-4-6-26-7-5-21)10-15(13)27(22,23)20-12-3-1-2-11(19)8-12/h1-3,8-10,20H,4-7H2
Standard InChI Key: SLRJXEIQQVISLI-UHFFFAOYSA-N
Associated Targets(Human)
ENPP2 Tchem Autotaxin (2645 Activities)
ENPP6 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 6 (69 Activities)
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ENPP7 Tbio Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 (69 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: 469.34 | Molecular Weight (Monoisotopic): 467.9783 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.84 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -2.31 |
References
| 1. Banerjee S, Norman DD, Lee SC, Parrill AL, Pham TC, Baker DL, Tigyi GJ, Miller DD.. (2017) Highly Potent Non-Carboxylic Acid Autotaxin Inhibitors Reduce Melanoma Metastasis and Chemotherapeutic Resistance of Breast Cancer Stem Cells., 60 (4): [PMID:28112925] [10.1021/acs.jmedchem.6b01270] |
Source
Source(1):