4-(2-(5-Chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)-acetamido)-N-[(3-chloro-4-methoxyphenyl)sulfonyl]benzamide

ID: ALA3590514

Chembl Id: CHEMBL3590514

PubChem CID: 122181673

Max Phase: Preclinical

Molecular Formula: C23H17Cl2N3O6S2

Molecular Weight: 566.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NC(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccc(Cl)cc43)cc2)cc1Cl

Standard InChI:  InChI=1S/C23H17Cl2N3O6S2/c1-34-19-8-7-16(11-17(19)25)36(32,33)27-22(30)13-2-5-15(6-3-13)26-21(29)12-28-18-10-14(24)4-9-20(18)35-23(28)31/h2-11H,12H2,1H3,(H,26,29)(H,27,30)

Standard InChI Key:  ZISVYNIBYVBIJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3590514

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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: 566.44

Molecular Weight (Monoisotopic): 564.9936

AlogP: 4.14

#Rotatable Bonds: 7

Polar Surface Area: 123.57

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.30

CX Basic pKa: ┄

CX LogP: 4.27

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.97

References

1. Moriya J, Takeuchi K, Tai K, Arai K, Kobayashi N, Yoneda N, Fukunishi Y, Inoue A, Kihara M, Murakami T, Chiba K, Shimada I..  (2015)  Structure-Based Development of a Protein-Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6.,  58  (14): [PMID:26132273] [10.1021/acs.jmedchem.5b00778]

Source

Source(1):

• Scientific Literature