N-(2-(benzylamino)-2-oxoethyl)-4-(dimethylamino)-N-(6-(hydroxyamino)-6-oxohexyl)benzamide

ID: ALA4069631

Chembl Id: CHEMBL4069631

PubChem CID: 132585192

Max Phase: Preclinical

Molecular Formula: C24H32N4O4

Molecular Weight: 440.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=O)N(CCCCCC(=O)NO)CC(=O)NCc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H32N4O4/c1-27(2)21-14-12-20(13-15-21)24(31)28(16-8-4-7-11-22(29)26-32)18-23(30)25-17-19-9-5-3-6-10-19/h3,5-6,9-10,12-15,32H,4,7-8,11,16-18H2,1-2H3,(H,25,30)(H,26,29)

Standard InChI Key:  LLBWUNKGCADDKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4069631

   ---

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: 440.54

Molecular Weight (Monoisotopic): 440.2424

AlogP: 2.58

#Rotatable Bonds: 12

Polar Surface Area: 101.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 3.46

CX LogP: 2.08

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.19

References

1. Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK..  (2017)  Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.,  60  (13): [PMID:28574690] [10.1021/acs.jmedchem.7b00197]

2. Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK..  (2017)  Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.,  60  (13): [PMID:28574690] [10.1021/acs.jmedchem.7b00197]

3. Krieger V, Hamacher A, Gertzen CGW, Senger J, Zwinderman MRH, Marek M, Romier C, Dekker FJ, Kurz T, Jung M, Gohlke H, Kassack MU, Hansen FK..  (2017)  Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.,  60  (13): [PMID:28574690] [10.1021/acs.jmedchem.7b00197]

Source

Source(1):

• Scientific Literature