2,4-Dichloro-5-((4-methylpiperazin-1-yl)sulfonyl)-N-(3,4,5-trifluorophenyl)-benzamide

ID: ALA4097500

Chembl Id: CHEMBL4097500

PubChem CID: 132191196

Max Phase: Preclinical

Molecular Formula: C18H16Cl2F3N3O3S

Molecular Weight: 482.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H16Cl2F3N3O3S/c1-25-2-4-26(5-3-25)30(28,29)16-8-11(12(19)9-13(16)20)18(27)24-10-6-14(21)17(23)15(22)7-10/h6-9H,2-5H2,1H3,(H,24,27)

Standard InChI Key:  JBILWOKMUZHDMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4097500

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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: 482.31

Molecular Weight (Monoisotopic): 481.0242

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.62

CX Basic pKa: 5.86

CX LogP: 3.60

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: -2.21

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