2-((1R,2S,4aR)-1,2,4a,5,5-pentamethyldecahydronaphthalen-1-yl)benzene-1,4-diol

ID: ALA4530054

PubChem CID: 155545921

Max Phase: Preclinical

Molecular Formula: C21H32O2

Molecular Weight: 316.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@]2(C)C(CCCC2(C)C)[C@]1(C)c1cc(O)ccc1O

Standard InChI:  InChI=1S/C21H32O2/c1-14-10-12-20(4)18(7-6-11-19(20,2)3)21(14,5)16-13-15(22)8-9-17(16)23/h8-9,13-14,18,22-23H,6-7,10-12H2,1-5H3/t14-,18?,20+,21-/m0/s1

Standard InChI Key:  OQAVXRJRDPHBFF-GVCJGPNSSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.1475  -18.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372  -17.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224  -18.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0254  -16.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0254  -16.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4529  -16.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1651  -17.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8854  -16.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8890  -16.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4582  -16.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1721  -15.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7380  -14.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7402  -15.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4520  -14.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1665  -14.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788  -14.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8778  -13.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1585  -13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492  -13.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5945  -13.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3652  -15.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6090  -15.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4448  -17.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4 13  1  0
  5  2  1  0
  2  6  1  0
 10  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 10 11  1  0
 10 13  1  0
 11 15  1  0
 14 12  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 11 21  1  1
  9 22  1  1
  6 23  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4530054

   ---

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: 316.49

Molecular Weight (Monoisotopic): 316.2402

AlogP: 5.62

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: 2.06

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data