4-{[2-Methylcyclohexylidene]amino}butanoicacid

ID: ALA2283215

PubChem CID: 76327245

Max Phase: Preclinical

Molecular Formula: C11H19NO2

Molecular Weight: 197.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCC/C1=N\CCCC(=O)O

Standard InChI:  InChI=1S/C11H19NO2/c1-9-5-2-3-6-10(9)12-8-4-7-11(13)14/h9H,2-8H2,1H3,(H,13,14)/b12-10+

Standard InChI Key:  FPOVWFNIKZIKOL-ZRDIBKRKSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    9.8580  -20.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413  -20.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123  -20.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1999  -21.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6869  -20.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126  -22.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993  -20.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853  -21.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942  -22.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193  -22.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3340  -21.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234  -20.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3345  -20.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751  -21.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  4  6  2  0
  5  7  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2283215

   4-[(2-Methylcyclohexylidene)amino]butanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 197.28

Molecular Weight (Monoisotopic): 197.1416

AlogP: 2.50

#Rotatable Bonds: 4

Polar Surface Area: 49.66

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.71

CX Basic pKa: 7.55

CX LogP: -0.13

CX LogD: -0.31

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: 0.26

References

1. Bansal SK, Sinha BN, Khosa RL.  (2013)  -Amino butyric acid analogs as novel potent GABA-AT inhibitors: molecular docking, synthesis, and biological evaluation,  22  (1): [10.1007/s00044-012-0023-0]

Source

Source(1):

• Scientific Literature