CALCIMYCIN

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Synonyms
Status
Molecule Category Free-form
UNII 37H9VM9WZL

Structure

InChI Key HIYAVKIYRIFSCZ-CYEMHPAKSA-N
Smiles CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChI
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H37N3O6
Molecular Weight 523.63
AlogP 5.53
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 126.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -15.43--3.34
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - -
Equus caballus
- - - -
Plasmodium falciparum
- 1-1.41 - - -
Plasmodium falciparum 7G8
- 1.05 - - -
Plasmodium falciparum D10
- 1.32 - - -
Plasmodium falciparum HB3
- 1.32 - - -

Cross References

Resources Reference
ChEBI 107643
ChEMBL CHEMBL1256686
FDA SRS 37H9VM9WZL
PubChem 11957499
SureChEMBL SCHEMBL17390959
ZINC ZINC000003995369
CONTENTS