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

ID: ALA4070321

Chembl Id: CHEMBL4070321

PubChem CID: 132191123

Max Phase: Preclinical

Molecular Formula: C18H16Cl2F3N3O4S

Molecular Weight: 498.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N(C(=O)c1cc(NN2CCOCC2)c(Cl)cc1Cl)c1cc(F)c(F)c(F)c1

Standard InChI:  InChI=1S/C18H16Cl2F3N3O4S/c1-31(28,29)26(10-6-14(21)17(23)15(22)7-10)18(27)11-8-16(13(20)9-12(11)19)24-25-2-4-30-5-3-25/h6-9,24H,2-5H2,1H3

Standard InChI Key:  BLDKLQWNOHNECW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4070321

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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: 498.31

Molecular Weight (Monoisotopic): 497.0191

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.59

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