3-(2-palmitamidobenzamido)benzoic acid

ID: ALA4468955

PubChem CID: 155533179

Max Phase: Preclinical

Molecular Formula: C30H42N2O4

Molecular Weight: 494.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1

Standard InChI:  InChI=1S/C30H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-28(33)32-27-21-16-15-20-26(27)29(34)31-25-19-17-18-24(23-25)30(35)36/h15-21,23H,2-14,22H2,1H3,(H,31,34)(H,32,33)(H,35,36)

Standard InChI Key:  NKGCKFQKGGUVKP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.4394   -7.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -6.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0
 32 34  1  0
 26 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4468955

   ---

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: 494.68

Molecular Weight (Monoisotopic): 494.3145

AlogP: 8.06

#Rotatable Bonds: 18

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: 3.92

CX Basic pKa: ┄

CX LogP: 8.44

CX LogD: 5.24

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.80

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