4-(2-(5-Chloro-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)-acetamido)-N-(methylsulfonyl)benzamide

ID: ALA3590513

Chembl Id: CHEMBL3590513

PubChem CID: 122181672

Max Phase: Preclinical

Molecular Formula: C17H14ClN3O5S2

Molecular Weight: 439.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NC(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C17H14ClN3O5S2/c1-28(25,26)20-16(23)10-2-5-12(6-3-10)19-15(22)9-21-13-8-11(18)4-7-14(13)27-17(21)24/h2-8H,9H2,1H3,(H,19,22)(H,20,23)

Standard InChI Key:  UBSSUXIQWAFWFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3590513

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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: 439.90

Molecular Weight (Monoisotopic): 439.0063

AlogP: 2.04

#Rotatable Bonds: 5

Polar Surface Area: 114.34

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.13

CX Basic pKa: ┄

CX LogP: 1.70

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -2.03

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