(E)-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)-benzo-[d][1,3]-dioxole-5-carboxamide

ID: ALA4078380

Chembl Id: CHEMBL4078380

PubChem CID: 137649586

Max Phase: Preclinical

Molecular Formula: C19H18N2O5

Molecular Weight: 354.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1)NO

Standard InChI:  InChI=1S/C19H18N2O5/c22-18(21-24)8-5-13-1-3-14(4-2-13)9-10-20-19(23)15-6-7-16-17(11-15)26-12-25-16/h1-8,11,24H,9-10,12H2,(H,20,23)(H,21,22)/b8-5+

Standard InChI Key:  JRPTYRWYKMRIIY-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4078380

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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: 354.36

Molecular Weight (Monoisotopic): 354.1216

AlogP: 1.91

#Rotatable Bonds: 6

Polar Surface Area: 96.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -0.32

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