4-{[5-Methyl-2-(propan-2-yl)cyclohexylidene]amino}butanoicacid

ID: ALA2283216

PubChem CID: 76316308

Max Phase: Preclinical

Molecular Formula: C14H25NO2

Molecular Weight: 239.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCC(C(C)C)/C(=N/CCCC(=O)O)C1

Standard InChI:  InChI=1S/C14H25NO2/c1-10(2)12-7-6-11(3)9-13(12)15-8-4-5-14(16)17/h10-12H,4-9H2,1-3H3,(H,16,17)/b15-13+

Standard InChI Key:  PJBPJVMCCWFJOT-FYWRMAATSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   15.4426  -20.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0260  -20.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1969  -20.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7844  -21.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2718  -20.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972  -22.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6843  -20.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2702  -21.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6792  -22.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5045  -22.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9192  -21.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085  -20.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9197  -20.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445  -20.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058  -19.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2640  -23.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9594  -21.6291    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
 13 14  1  0
 13 15  1  0
  9 16  1  0
  4 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2283216

   4-[(5-Methyl-2-propan-2-ylcyclohexylidene)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: 239.36

Molecular Weight (Monoisotopic): 239.1885

AlogP: 3.38

#Rotatable Bonds: 5

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: 4.86

CX Basic pKa: 7.64

CX LogP: 0.91

CX LogD: 0.76

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: 0.65

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