(E)-2-chloro-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)-5-(trifluoromethyl)benzamide

ID: ALA4067480

Chembl Id: CHEMBL4067480

PubChem CID: 137633421

Max Phase: Preclinical

Molecular Formula: C19H16ClF3N2O3

Molecular Weight: 412.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(CCNC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1)NO

Standard InChI:  InChI=1S/C19H16ClF3N2O3/c20-16-7-6-14(19(21,22)23)11-15(16)18(27)24-10-9-13-3-1-12(2-4-13)5-8-17(26)25-28/h1-8,11,28H,9-10H2,(H,24,27)(H,25,26)/b8-5+

Standard InChI Key:  LLFKETNCAMHDIE-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4067480

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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: 412.80

Molecular Weight (Monoisotopic): 412.0802

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -1.02

References

1. Yuan Z, Sun Q, Li D, Miao S, Chen S, Song L, Gao C, Chen Y, Tan C, Jiang Y..  (2017)  Design, synthesis and anticancer potential of NSC-319745 hydroxamic acid derivatives as DNMT and HDAC inhibitors.,  134  [PMID:28419930] [10.1016/j.ejmech.2017.04.017]

Source

Source(1):

• Scientific Literature