(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(4-(methylsulfonamido)phenyl)acrylamide

ID: ALA5209242

PubChem CID: 163322276

Max Phase: Preclinical

Molecular Formula: C20H15F6N5O3S

Molecular Weight: 519.43

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1ccc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(N)=O)cc1

Standard InChI:  InChI=1S/C20H15F6N5O3S/c1-35(33,34)30-15-4-2-11(3-5-15)16(17(27)32)9-31-10-28-18(29-31)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h2-10,30H,1H3,(H2,27,32)/b16-9+

Standard InChI Key:  WULLCOQWAPGBSM-CXUHLZMHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209242

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.43

Molecular Weight (Monoisotopic): 519.0800

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 119.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.24

CX Basic pKa: 0.72

CX LogP: 3.26

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.18

References

1. Qu B, Xu Y, Lu Y, Zhuang W, Jin X, Shi Q, Yan S, Guo Y, Shen Z, Che J, Wu Y, Tong L, Dong X, Yang H..  (2022)  Design, synthesis and biological evaluation of sulfonamides inhibitors of XPO1 displaying activity against multiple myeloma cells.,  235  [PMID:35367710] [10.1016/j.ejmech.2022.114257]

Source

Source(1):

• Scientific Literature