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ID: ALA4090985
Max Phase: Preclinical
Molecular Formula: C17H14Cl2F3N3O2
Molecular Weight: 420.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(F)c(F)c(F)c1)c1cc(NN2CCOCC2)c(Cl)cc1Cl
Standard InChI: InChI=1S/C17H14Cl2F3N3O2/c18-11-8-12(19)15(24-25-1-3-27-4-2-25)7-10(11)17(26)23-9-5-13(20)16(22)14(21)6-9/h5-8,24H,1-4H2,(H,23,26)
Standard InChI Key: MAWJQZYKGLQWMB-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: 420.22 | Molecular Weight (Monoisotopic): 419.0415 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.76 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.95 |
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):