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

ID: ALA4070002

Chembl Id: CHEMBL4070002

PubChem CID: 132191129

Max Phase: Preclinical

Molecular Formula: C16H13Cl2F3N2O5S2

Molecular Weight: 505.32

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H13Cl2F3N2O5S2/c17-10-7-11(18)15(30(26,27)23-1-3-28-4-2-23)8-14(10)29(24,25)22-9-5-12(19)16(21)13(20)6-9/h5-8,22H,1-4H2

Standard InChI Key:  KSSIJVDBDIVXQX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4070002

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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: 505.32

Molecular Weight (Monoisotopic): 503.9595

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.77

CX Basic pKa: ┄

CX LogP: 2.93

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -2.11

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