2,4-Dichloro-5-(morpholinosulfonyl)-N-(3,4,5-trifluorophenyl)-benzamide

ID: ALA4085965

Chembl Id: CHEMBL4085965

PubChem CID: 132191135

Max Phase: Preclinical

Molecular Formula: C17H13Cl2F3N2O4S

Molecular Weight: 469.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C17H13Cl2F3N2O4S/c18-11-8-12(19)15(29(26,27)24-1-3-28-4-2-24)7-10(11)17(25)23-9-5-13(20)16(22)14(21)6-9/h5-8H,1-4H2,(H,23,25)

Standard InChI Key:  HBTSUJUYQYGOLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4085965

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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: 469.27

Molecular Weight (Monoisotopic): 467.9925

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 75.71

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: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -2.37

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