5-acetamido-2-(azepan-1-yl)benzoic acid

ID: ALA4514605

Cas Number: 1224012-97-8

PubChem CID: 50807300

Max Phase: Preclinical

Molecular Formula: C15H20N2O3

Molecular Weight: 276.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(N2CCCCCC2)c(C(=O)O)c1

Standard InChI:  InChI=1S/C15H20N2O3/c1-11(18)16-12-6-7-14(13(10-12)15(19)20)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)(H,19,20)

Standard InChI Key:  NOAMODLIADKOJK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.4823  -13.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1903  -13.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8986  -13.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8986  -14.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1928  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4823  -14.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6063  -15.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2487  -14.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0467  -14.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4028  -15.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0475  -16.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2487  -16.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6063  -15.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6063  -13.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6063  -12.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141  -13.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704  -13.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0626  -13.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3548  -13.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0626  -14.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  4  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
  7 13  1  0
  3 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514605

   5-Acetamido-2-(azepan-1-yl)benzoic acid

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: 276.34

Molecular Weight (Monoisotopic): 276.1474

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 69.64

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.97

CX Basic pKa: 4.76

CX LogP: 2.27

CX LogD: -0.63

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -1.30

References

1.  (2015)  Pyrrol-1-yl benzoic acid derivatives useful as myc inhibitors, 

Source

Source(1):

• Patent Bioactivity Data