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ID: ALA4073772
Max Phase: Preclinical
Molecular Formula: C17H14Cl2F2N2O3S2
Molecular Weight: 467.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1cc(C(=S)Nc2ccc(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
Standard InChI: InChI=1S/C17H14Cl2F2N2O3S2/c18-12-9-13(19)16(28(24,25)23-3-5-26-6-4-23)8-11(12)17(27)22-10-1-2-14(20)15(21)7-10/h1-2,7-9H,3-6H2,(H,22,27)
Standard InChI Key: GNWJALZHGZGSKH-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
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Properties
| Molecular Weight: 467.35 | Molecular Weight (Monoisotopic): 465.9791 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.86 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: -2.50 |
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):