N-(6-(4-Fluoro-3-(3-(trifluoromethyl)phenylsulfonamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide

ID: ALA4537807

PubChem CID: 141735071

Max Phase: Preclinical

Molecular Formula: C24H17F4N3O4S2

Molecular Weight: 551.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc(Oc3ccc(F)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1)C1CC1

Standard InChI:  InChI=1S/C24H17F4N3O4S2/c25-18-8-6-15(11-20(18)31-37(33,34)17-3-1-2-14(10-17)24(26,27)28)35-16-7-9-19-21(12-16)36-23(29-19)30-22(32)13-4-5-13/h1-3,6-13,31H,4-5H2,(H,29,30,32)

Standard InChI Key:  QDLXWRFUVOAWKZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537807

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 551.54

Molecular Weight (Monoisotopic): 551.0597

AlogP: 6.40

#Rotatable Bonds: 7

Polar Surface Area: 97.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.75

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -2.43

References

1. Zhang H, Xu L, Qin X, Chen X, Cong H, Hu L, Chen L, Miao Z, Zhang W, Cai Z, Zhuang C..  (2019)  N-(7-Cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide (TAK-632) Analogues as Novel Necroptosis Inhibitors by Targeting Receptor-Interacting Protein Kinase 3 (RIPK3): Synthesis, Structure-Activity Relationships, and in Vivo Efficacy.,  62  (14): [PMID:31095385] [10.1021/acs.jmedchem.9b00611]

Source

Source(1):

• Scientific Literature