N-(2-(Cyclohexylamino)-2-oxo-1-phenylethyl)-N-(6-(hydroxyamino)-6-oxohexyl)benzamide

ID: ALA4100732

Chembl Id: CHEMBL4100732

PubChem CID: 137660749

Max Phase: Preclinical

Molecular Formula: C27H35N3O4

Molecular Weight: 465.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCN(C(=O)c1ccccc1)C(C(=O)NC1CCCCC1)c1ccccc1)NO

Standard InChI:  InChI=1S/C27H35N3O4/c31-24(29-34)19-11-4-12-20-30(27(33)22-15-7-2-8-16-22)25(21-13-5-1-6-14-21)26(32)28-23-17-9-3-10-18-23/h1-2,5-8,13-16,23,25,34H,3-4,9-12,17-20H2,(H,28,32)(H,29,31)

Standard InChI Key:  ZJCFLUSNOIDJBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4100732

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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: 465.59

Molecular Weight (Monoisotopic): 465.2628

AlogP: 4.38

#Rotatable Bonds: 11

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.02

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]

Source

Source(1):

• Scientific Literature