N1-((5-(o-tolyl)-3-1,2,4-oxadiazolyl)methyl)-N7-hydroxy-N1-(4-methoxyphenyl)heptanediamide

ID: ALA4476064

PubChem CID: 155537746

Max Phase: Preclinical

Molecular Formula: C24H28N4O5

Molecular Weight: 452.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N(Cc2noc(-c3ccccc3C)n2)C(=O)CCCCCC(=O)NO)cc1

Standard InChI:  InChI=1S/C24H28N4O5/c1-17-8-6-7-9-20(17)24-25-21(27-33-24)16-28(18-12-14-19(32-2)15-13-18)23(30)11-5-3-4-10-22(29)26-31/h6-9,12-15,31H,3-5,10-11,16H2,1-2H3,(H,26,29)

Standard InChI Key:  JOKHKIHSODTQML-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.5894  -24.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4197  -23.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2527  -22.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2534  -21.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6646  -22.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4798  -22.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6659  -23.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3721  -23.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0813  -23.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8929  -20.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 16 29  1  0
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 29 31  2  0
 30 32  1  0
 24 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476064

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.51

Molecular Weight (Monoisotopic): 452.2060

AlogP: 4.04

#Rotatable Bonds: 11

Polar Surface Area: 117.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -1.35

References

1. Yang F, Shan P, Zhao N, Ge D, Zhu K, Jiang CS, Li P, Zhang H..  (2019)  Development of hydroxamate-based histone deacetylase inhibitors containing 1,2,4-oxadiazole moiety core with antitumor activities.,  29  (1): [PMID:30455152] [10.1016/j.bmcl.2018.11.027]

Source

Source(1):

• Scientific Literature