SID124753580

ID: ALA2304051

PubChem CID: 50911044

Max Phase: Preclinical

Molecular Formula: C21H20O4S2

Molecular Weight: 400.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Sc2ccccc2)=C[C@@]2(O)CC[C@@H](O)[C@]1(Sc1ccccc1)[C@H]2O

Standard InChI:  InChI=1S/C21H20O4S2/c22-17-11-12-20(25)13-16(26-14-7-3-1-4-8-14)18(23)21(17,19(20)24)27-15-9-5-2-6-10-15/h1-10,13,17,19,22,24-25H,11-12H2/t17-,19+,20+,21-/m1/s1

Standard InChI Key:  SNQTVVDLJPSGSV-BVOGOJNSSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  1  0  0  0  0  0999 V2000
    3.1299    4.1753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.9892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    4.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    3.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    4.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    3.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    3.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637    2.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    5.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    5.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    6.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    6.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6
  1 16  1  0
  2 12  1  0
  2 17  1  0
  8  3  1  1
  9  4  1  1
  5 10  2  0
 11  6  1  6
  7  8  1  0
  7 10  1  0
  7 11  1  0
  8  9  1  0
  9 13  1  0
  9 14  1  0
 10 12  1  0
 11 15  1  0
 12 13  2  0
 14 15  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 22  1  0
 19 23  2  0
 20 25  1  0
 21 26  2  0
 22 24  2  0
 23 24  1  0
 25 27  2  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2304051

   (1S,5S,6R,9S)-1,6,9-trihydroxy-3,5-bis(phenylsulfanyl)bicyclo[3.3.1]non-2-en-4-one

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: 400.52

Molecular Weight (Monoisotopic): 400.0803

AlogP: 3.02

#Rotatable Bonds: 4

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.78

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 0.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays