(E)-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)-2,3-dihydro-benzo[b][1,4]dioxine-6-carboxamide

ID: ALA4075984

Chembl Id: CHEMBL4075984

PubChem CID: 137650200

Max Phase: Preclinical

Molecular Formula: C20H20N2O5

Molecular Weight: 368.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1)NO

Standard InChI:  InChI=1S/C20H20N2O5/c23-19(22-25)8-5-14-1-3-15(4-2-14)9-10-21-20(24)16-6-7-17-18(13-16)27-12-11-26-17/h1-8,13,25H,9-12H2,(H,21,24)(H,22,23)/b8-5+

Standard InChI Key:  NSZAPXHDCWRWIL-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4075984

   ---

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: 368.39

Molecular Weight (Monoisotopic): 368.1372

AlogP: 1.95

#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: 1.93

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.41

Np Likeness Score: -0.50

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