2-hydroxy-N-(4-(4-(3-(hydroxyamino)-3-oxoprop-1-enyl)-2-methoxyphenoxy)butyl)-N-methylbenzamide

ID: ALA4581044

PubChem CID: 155561585

Max Phase: Preclinical

Molecular Formula: C22H26N2O6

Molecular Weight: 414.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)NO)ccc1OCCCCN(C)C(=O)c1ccccc1O

Standard InChI:  InChI=1S/C22H26N2O6/c1-24(22(27)17-7-3-4-8-18(17)25)13-5-6-14-30-19-11-9-16(15-20(19)29-2)10-12-21(26)23-28/h3-4,7-12,15,25,28H,5-6,13-14H2,1-2H3,(H,23,26)/b12-10+

Standard InChI Key:  ANYFJEUUATYOCN-ZRDIBKRKSA-N

Molfile:  

 
     RDKit          2D

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   36.7579  -19.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.6350  -20.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   39.5887  -19.6602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8764  -18.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6814  -20.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3881  -21.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6872  -19.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9807  -19.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2716  -19.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2736  -20.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9808  -20.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9842  -21.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0974  -19.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581044

   ---

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: 414.46

Molecular Weight (Monoisotopic): 414.1791

AlogP: 2.85

#Rotatable Bonds: 10

Polar Surface Area: 108.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.16

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -0.49

References

1. Sangwan R, Rajan R, Mandal PK..  (2018)  HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.,  158  [PMID:30245394] [10.1016/j.ejmech.2018.08.073]

Source

Source(1):

• Scientific Literature