ID: ALA4101028

Max Phase: Preclinical

Molecular Formula: C28H33F3N4O7

Molecular Weight: 594.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nc(OC(C)C)cc(C)c2c1Oc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C28H33F3N4O7/c1-16(2)41-23-13-17(3)24-25(33-23)20(32-27(37)35-40-12-7-5-6-11-22(36)34-38)15-21(39-4)26(24)42-19-10-8-9-18(14-19)28(29,30)31/h8-10,13-16,38H,5-7,11-12H2,1-4H3,(H,34,36)(H2,32,35,37)

Standard InChI Key:  WPWYBRNSYKETQL-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: 594.59

Molecular Weight (Monoisotopic): 594.2301

AlogP: 6.27

#Rotatable Bonds: 13

Polar Surface Area: 140.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.61

CX Basic pKa: 2.50

CX LogP: 5.44

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: -0.90

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