N-hydroxy-7-oxo-7-(2-(4-(pyridin-3-yl)benzylidene)hydrazinyl)heptanamide

ID: ALA3759794

Chembl Id: CHEMBL3759794

PubChem CID: 73707550

Max Phase: Preclinical

Molecular Formula: C19H22N4O3

Molecular Weight: 354.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCC(=O)N/N=C/c1ccc(-c2cccnc2)cc1)NO

Standard InChI:  InChI=1S/C19H22N4O3/c24-18(6-2-1-3-7-19(25)23-26)22-21-13-15-8-10-16(11-9-15)17-5-4-12-20-14-17/h4-5,8-14,26H,1-3,6-7H2,(H,22,24)(H,23,25)/b21-13+

Standard InChI Key:  SOSXJHXYTVYMTE-FYJGNVAPSA-N

Alternative Forms

1. Parent:

   

   ALA3759794

   N'-hydroxy-N-[(E)-(4-pyridin-3-ylphenyl)methylideneamino]heptanediamide

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: 354.41

Molecular Weight (Monoisotopic): 354.1692

AlogP: 2.65

#Rotatable Bonds: 9

Polar Surface Area: 103.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 4.72

CX LogP: 1.89

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.28

Np Likeness Score: -1.12

References

1. Ghosh B, Zhao WN, Reis SA, Patnaik D, Fass DM, Tsai LH, Mazitschek R, Haggarty SJ..  (2016)  Dissecting structure-activity-relationships of crebinostat: Brain penetrant HDAC inhibitors for neuroepigenetic regulation.,  26  (4): [PMID:26804233] [10.1016/j.bmcl.2016.01.022]

Source

Source(1):

• Scientific Literature