N-Hydroxy-6-((3-(6-methoxy-4-methylquinolin-8-yl)ureido)oxy)hexanamide

ID: ALA4088276

Chembl Id: CHEMBL4088276

PubChem CID: 137643440

Max Phase: Preclinical

Molecular Formula: C18H24N4O5

Molecular Weight: 376.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1

Standard InChI:  InChI=1S/C18H24N4O5/c1-12-7-8-19-17-14(12)10-13(26-2)11-15(17)20-18(24)22-27-9-5-3-4-6-16(23)21-25/h7-8,10-11,25H,3-6,9H2,1-2H3,(H,21,23)(H2,20,22,24)

Standard InChI Key:  PXUBYCVDCQSMFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4088276

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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: 376.41

Molecular Weight (Monoisotopic): 376.1747

AlogP: 2.67

#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: 4.27

CX LogP: 1.85

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.63

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