(E)-4-hydroxy-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)phenethyl)-3-methoxybenzamide

ID: ALA4102654

Chembl Id: CHEMBL4102654

PubChem CID: 137658075

Max Phase: Preclinical

Molecular Formula: C19H20N2O5

Molecular Weight: 356.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NCCc2ccc(/C=C/C(=O)NO)cc2)ccc1O

Standard InChI:  InChI=1S/C19H20N2O5/c1-26-17-12-15(7-8-16(17)22)19(24)20-11-10-14-4-2-13(3-5-14)6-9-18(23)21-25/h2-9,12,22,25H,10-11H2,1H3,(H,20,24)(H,21,23)/b9-6+

Standard InChI Key:  HAJOJTMLNLRYFW-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4102654

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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: 356.38

Molecular Weight (Monoisotopic): 356.1372

AlogP: 1.89

#Rotatable Bonds: 7

Polar Surface Area: 107.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.86

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -0.10

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