4-(2-tetradecanamidobenzamido)benzoic acid

ID: ALA4537508

PubChem CID: 155548580

Max Phase: Preclinical

Molecular Formula: C28H38N2O4

Molecular Weight: 466.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C28H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-26(31)30-25-16-14-13-15-24(25)27(32)29-23-20-18-22(19-21-23)28(33)34/h13-16,18-21H,2-12,17H2,1H3,(H,29,32)(H,30,31)(H,33,34)

Standard InChI Key:  QNQGNDLLODMEJG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.6995   -6.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -7.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -6.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5286   -6.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -4.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348   -5.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -7.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257   -8.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -8.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186   -8.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2411   -8.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1957   -8.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9028   -8.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6111   -8.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3182   -8.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0265   -8.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9425   -6.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481   -5.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6455   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313   -4.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -4.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0609   -4.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470   -3.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  4 11  1  0
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 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 10 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 10  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537508

   ---

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: 466.62

Molecular Weight (Monoisotopic): 466.2832

AlogP: 7.28

#Rotatable Bonds: 16

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 7.55

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.78

References

1. Huang M, Huang J, Zheng Y, Sun Q..  (2019)  Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism.,  178  [PMID:31195169] [10.1016/j.ejmech.2019.05.078]

Source

Source(1):

• Scientific Literature