N-Hydroxy-6-((3-(6-methoxyquinolin-8-yl)ureido)oxy)hexanamide

ID: ALA4070745

Chembl Id: CHEMBL4070745

PubChem CID: 137639088

Max Phase: Preclinical

Molecular Formula: C17H22N4O5

Molecular Weight: 362.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NOCCCCCC(=O)NO)c2ncccc2c1

Standard InChI:  InChI=1S/C17H22N4O5/c1-25-13-10-12-6-5-8-18-16(12)14(11-13)19-17(23)21-26-9-4-2-3-7-15(22)20-24/h5-6,8,10-11,24H,2-4,7,9H2,1H3,(H,20,22)(H2,19,21,23)

Standard InChI Key:  CLGDSTJRIXLINL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4070745

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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: 362.39

Molecular Weight (Monoisotopic): 362.1590

AlogP: 2.36

#Rotatable Bonds: 9

Polar Surface Area: 121.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.61

CX Basic pKa: 3.53

CX LogP: 1.33

CX LogD: 1.31

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.31

Np Likeness Score: -0.87

References

1. Stenzel K, Hamacher A, Hansen FK, Gertzen CGW, Senger J, Marquardt V, Marek L, Marek M, Romier C, Remke M, Jung M, Gohlke H, Kassack MU, Kurz T..  (2017)  Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines.,  60  (13): [PMID:28581289] [10.1021/acs.jmedchem.6b01538]

Source

Source(1):

• Scientific Literature