Cyclohexylline

ID: ALA4802106

Cas Number: 132560-13-5

PubChem CID: 3076831

Max Phase: Preclinical

Molecular Formula: C14H20N4O2

Molecular Weight: 276.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CCCCC1

Standard InChI:  InChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16)

Standard InChI Key:  GZDFOOAFMQSYOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.5357   18.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   18.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   17.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   17.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   17.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   18.4859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   18.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517   18.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   17.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   16.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   16.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   16.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   16.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923   15.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   14.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   15.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   17.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   18.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   19.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   18.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  2  7  1  0
  3  2  2  0
  3  9  1  0
  7  8  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 16 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 17  2  0
  6 18  1  0
  1 19  2  0
  8 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4802106

   1H-Purine-2,6-dione, 3,7-dihydro-3-(cyclohexylmethyl)-1,8-dimethyl-

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): 276.1586

AlogP: 1.31

#Rotatable Bonds: 2

Polar Surface Area: 72.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: ┄

CX LogP: 1.47

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.90

Np Likeness Score: -0.99

References

1. Fontana E, Dansette PM, Poli SM..  (2005)  Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.,  6  (1): [PMID:16248836] [10.2174/138920005774330639]

Source

Source(1):

• Scientific Literature