(E)-5-fluoro-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)-phenethyl)-nicotinamide

ID: ALA4069669

Chembl Id: CHEMBL4069669

PubChem CID: 137638447

Max Phase: Preclinical

Molecular Formula: C17H16FN3O3

Molecular Weight: 329.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(CCNC(=O)c2cncc(F)c2)cc1)NO

Standard InChI:  InChI=1S/C17H16FN3O3/c18-15-9-14(10-19-11-15)17(23)20-8-7-13-3-1-12(2-4-13)5-6-16(22)21-24/h1-6,9-11,24H,7-8H2,(H,20,23)(H,21,22)/b6-5+

Standard InChI Key:  UJMSWDIMIKNQKH-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4069669

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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: 329.33

Molecular Weight (Monoisotopic): 329.1176

AlogP: 1.71

#Rotatable Bonds: 6

Polar Surface Area: 91.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: 1.17

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -0.88

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