ID: ALA4067006

Max Phase: Preclinical

Molecular Formula: C19H26N4O6

Molecular Weight: 406.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC)cc(C)c2c1

Standard InChI:  InChI=1S/C19H26N4O6/c1-12-9-17(28-3)21-18-14(12)10-13(27-2)11-15(18)20-19(25)23-29-8-6-4-5-7-16(24)22-26/h9-11,26H,4-8H2,1-3H3,(H,22,24)(H2,20,23,25)

Standard InChI Key:  LQJAALUQLCRUMG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 406.44

Molecular Weight (Monoisotopic): 406.1852

AlogP: 2.68

#Rotatable Bonds: 10

Polar Surface Area: 131.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.61

CX Basic pKa: 2.15

CX LogP: 2.29

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.27

Np Likeness Score: -0.78

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]

2. Lauria A, La Monica G, Bono A, Martorana A..  (2021)  Quinoline anticancer agents active on DNA and DNA-interacting proteins: From classical to emerging therapeutic targets.,  220  [PMID:34052677] [10.1016/j.ejmech.2021.113555]

Source

Source(1):

• Scientific Literature