Thapsigargin

ID: ALA4534285

PubChem CID: 155546938

Max Phase: Preclinical

Molecular Formula: C34H50O12

Molecular Weight: 650.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O

Standard InChI:  InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32+,33+,34+/m0/s1

Standard InChI Key:  IXFPJGBNCFXKPI-IEHLVASASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534285

   ---

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: 650.76

Molecular Weight (Monoisotopic): 650.3302

AlogP: 3.93

#Rotatable Bonds: 13

Polar Surface Area: 171.96

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: 2.33

References

1. Peterková L, Kmoníčková E, Ruml T, Rimpelová S..  (2020)  Sarco/Endoplasmic Reticulum Calcium ATPase Inhibitors: Beyond Anticancer Perspective.,  63  (5): [PMID:32030976] [10.1021/acs.jmedchem.9b01509]

Source

Source(1):

• Scientific Literature