N-Hydroxy-6-((2-((4-methoxyphenyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)hexanamide

ID: ALA4237803

Chembl Id: CHEMBL4237803

PubChem CID: 145983712

Max Phase: Preclinical

Molecular Formula: C17H21N3O5

Molecular Weight: 347.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1

Standard InChI:  InChI=1S/C17H21N3O5/c1-25-12-8-6-11(7-9-12)19-15-14(16(22)17(15)23)18-10-4-2-3-5-13(21)20-24/h6-9,18-19,24H,2-5,10H2,1H3,(H,20,21)

Standard InChI Key:  WOGPSXAJPRAXBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4237803

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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: 347.37

Molecular Weight (Monoisotopic): 347.1481

AlogP: 1.51

#Rotatable Bonds: 10

Polar Surface Area: 116.76

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 0.92

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: -0.39

References

1. Fournier JF, Bhurruth-Alcor Y, Musicki B, Aubert J, Aurelly M, Bouix-Peter C, Bouquet K, Chantalat L, Delorme M, Drean B, Duvert G, Fleury-Bregeot N, Gauthier B, Grisendi K, Harris CS, Hennequin LF, Isabet T, Joly F, Lafitte G, Millois C, Morgentin R, Pascau J, Piwnica D, Rival Y, Soulet C, Thoreau É, Tomas L..  (2018)  Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.,  28  (17): [PMID:30122227] [10.1016/j.bmcl.2018.06.029]

Source

Source(1):

• Scientific Literature