SID507532

ID: ALA3391998

PubChem CID: 118725140

Max Phase: Preclinical

Molecular Formula: C42H52Cl2O6

Molecular Weight: 723.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC[C@@H]12

Standard InChI:  InChI=1S/C42H52Cl2O6/c1-24(7-16-34(28-8-12-31(43)13-9-28)29-10-14-32(44)15-11-29)35-17-18-36-40-37(23-39(42(35,36)6)50-27(4)47)41(5)20-19-33(48-25(2)45)21-30(41)22-38(40)49-26(3)46/h8-16,24,30,33,35-40H,7,17-23H2,1-6H3/t24-,30-,33-,35-,36+,37+,38-,39+,40+,41+,42-/m1/s1

Standard InChI Key:  IBIFLTCGOWPDDM-WKAKXATBSA-N

Molfile:  

     RDKit          2D

 55 60  0  0  1  0  0  0  0  0999 V2000
    8.5751    6.1022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   11.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    8.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    4.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    4.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    3.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    6.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    5.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    7.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    7.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    4.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    6.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    5.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676    4.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    7.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    7.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    4.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    6.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    5.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    7.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    8.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269    8.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    9.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    5.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    8.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0809    8.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    9.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994    8.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052   10.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    7.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7219    9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   10.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424   10.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443   11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746    6.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    4.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476    5.1731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    5.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    7.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0
  2 50  1  0
 15  3  1  6
  3 30  1  0
 16  4  1  6
  4 31  1  0
 27  5  1  6
  5 36  1  0
  6 30  2  0
  7 31  2  0
  8 36  2  0
  9 10  1  0
  9 11  1  0
  9 16  1  0
  9 51  1  1
 10 12  1  0
 10 19  1  0
 11 13  1  0
 11 18  1  0
 12 14  1  0
 12 15  1  0
 12 24  1  1
 13 17  1  0
 13 22  1  0
 13 26  1  1
 14 21  1  0
 14 23  1  0
 15 18  1  0
 16 20  1  0
 17 20  1  0
 17 25  1  0
 19 21  1  0
 22 28  1  0
 23 29  1  0
 23 32  1  6
 25 27  1  0
 27 28  1  0
 29 33  1  0
 30 34  1  0
 31 35  1  0
 33 37  2  0
 36 40  1  0
 37 38  1  0
 37 39  1  0
 38 41  2  0
 38 43  1  0
 39 42  2  0
 39 44  1  0
 41 45  1  0
 42 46  1  0
 43 47  2  0
 44 48  2  0
 45 49  2  0
 46 50  2  0
 47 49  1  0
 48 50  1  0
 17 52  1  6
 10 53  1  6
 11 54  1  6
 14 55  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3391998

   ---

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: 723.78

Molecular Weight (Monoisotopic): 722.3141

AlogP: 10.13

#Rotatable Bonds: 8

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.07

CX LogD: 9.07

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.20

Np Likeness Score: 1.62

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays