ID: ALA4070745

Max Phase: Preclinical

Molecular Formula: C17H22N4O5

Molecular Weight: 362.39

Molecule Type: Small molecule

Representations

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

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: 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: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

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