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

ID: ALA4068870

Chembl Id: CHEMBL4068870

PubChem CID: 137633497

Max Phase: Preclinical

Molecular Formula: C19H19ClN2O4

Molecular Weight: 374.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1C(=O)NCCc1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C19H19ClN2O4/c1-26-17-8-7-15(20)12-16(17)19(24)21-11-10-14-4-2-13(3-5-14)6-9-18(23)22-25/h2-9,12,25H,10-11H2,1H3,(H,21,24)(H,22,23)/b9-6+

Standard InChI Key:  MXQYGOXQNSBPRR-RMKNXTFCSA-N

Alternative Forms

1. Parent:

   

   ALA4068870

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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: 374.82

Molecular Weight (Monoisotopic): 374.1033

AlogP: 2.84

#Rotatable Bonds: 7

Polar Surface Area: 87.66

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: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.67

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