2,4-Dichloro-N-(3,5-dichloro-4-fluorophenyl)-5-((4-methylpiperazin-1-yl)sulfonyl)-benzothioamide

ID: ALA4105201

Chembl Id: CHEMBL4105201

PubChem CID: 132191174

Max Phase: Preclinical

Molecular Formula: C18H16Cl4FN3O2S2

Molecular Weight: 531.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(S(=O)(=O)c2cc(C(=S)Nc3cc(Cl)c(F)c(Cl)c3)c(Cl)cc2Cl)CC1

Standard InChI:  InChI=1S/C18H16Cl4FN3O2S2/c1-25-2-4-26(5-3-25)30(27,28)16-8-11(12(19)9-13(16)20)18(29)24-10-6-14(21)17(23)15(22)7-10/h6-9H,2-5H2,1H3,(H,24,29)

Standard InChI Key:  AQXJRHLJOZUMTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4105201

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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

Calculated Properties

Molecular Weight: 531.29

Molecular Weight (Monoisotopic): 528.9422

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.83

CX Basic pKa: 5.89

CX LogP: 5.41

CX LogD: 5.40

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.90

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):

• Scientific Literature