SID85302079

ID: ALA3391722

PubChem CID: 102093812

Max Phase: Preclinical

Molecular Formula: C19H32O3

Molecular Weight: 308.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12

Standard InChI:  InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,17+,18-,19-/m0/s1

Standard InChI Key:  CXGDRQWRJUSSAR-RBRZPYPVSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  1  0  0  0  0  0999 V2000
    2.7625    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -1.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    0.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -0.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6
 13  2  1  6
 21  3  1  1
  4  5  1  0
  4  9  1  0
  4 11  1  0
  4 18  1  1
  5  7  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  6 14  1  0
  7 15  1  0
  8 10  1  0
  8 16  1  0
  8 20  1  1
  9 13  1  0
 10 17  1  0
 10 19  1  0
 11 14  1  0
 12 13  1  0
 15 17  1  0
 16 22  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  6
  7 24  1  1
  5 25  1  6
  6 26  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3391722

   (3S,5S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol

Molecule Features

Natural Product: Yes

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: 308.46

Molecular Weight (Monoisotopic): 308.2351

AlogP: 2.72

#Rotatable Bonds: ┄

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.62

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 2.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays