ID: ALA4094366
Chembl Id: CHEMBL4094366
PubChem CID: 132191127
Max Phase: Preclinical
Molecular Formula: C17H13Cl2F3N2O3S2
Molecular Weight: 485.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(c1cc(C(=S)Nc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
Standard InChI: InChI=1S/C17H13Cl2F3N2O3S2/c18-11-8-12(19)15(29(25,26)24-1-3-27-4-2-24)7-10(11)17(28)23-9-5-13(20)16(22)14(21)6-9/h5-8H,1-4H2,(H,23,28)
Standard InChI Key: JNHWCHLGCVXZJP-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 485.34 | Molecular Weight (Monoisotopic): 483.9697 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.69 | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -2.23 |
| 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] |
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