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ID: ALA4079588
Max Phase: Preclinical
Molecular Formula: C17H12BrCl2F3N2O4S
Molecular Weight: 548.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(F)c(F)c(F)c1Br)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
Standard InChI: InChI=1S/C17H12BrCl2F3N2O4S/c18-14-12(7-11(21)15(22)16(14)23)24-17(26)8-5-13(10(20)6-9(8)19)30(27,28)25-1-3-29-4-2-25/h5-7H,1-4H2,(H,24,26)
Standard InChI Key: PTKAMYSZSOQJFZ-UHFFFAOYSA-N
Associated Targets(Human)
ENPP2 Tchem Autotaxin (2645 Activities)
LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)
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LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)
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LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)
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LPAR4 Tchem Lysophosphatidic acid receptor 4 (71 Activities)
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LPAR5 Tchem Lysophosphatidic acid receptor 5 (213 Activities)
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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
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Mechanisms of Action
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Properties
| Molecular Weight: 548.16 | Molecular Weight (Monoisotopic): 545.9030 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -2.16 |
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):