7-(4-(4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)-N-hydroxyheptanamide

ID: ALA4539237

PubChem CID: 56961943

Max Phase: Preclinical

Molecular Formula: C26H32F3N7O4

Molecular Weight: 563.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCc1cn(CCCCCCC(=O)NO)nn1

Standard InChI:  InChI=1S/C26H32F3N7O4/c1-25(2)23(38)36(20-12-11-18(16-30)21(15-20)26(27,28)29)24(39)35(25)14-8-6-9-19-17-34(33-31-19)13-7-4-3-5-10-22(37)32-40/h11-12,15,17,40H,3-10,13-14H2,1-2H3,(H,32,37)

Standard InChI Key:  XDLCRXCDPOGMRP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539237

   7-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxyheptanamide

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: 563.58

Molecular Weight (Monoisotopic): 563.2468

AlogP: 4.19

#Rotatable Bonds: 13

Polar Surface Area: 144.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 0.50

CX LogP: 3.74

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -1.24

References

1. Sangwan R, Rajan R, Mandal PK..  (2018)  HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.,  158  [PMID:30245394] [10.1016/j.ejmech.2018.08.073]

Source

Source(1):

• Scientific Literature