CALCIMYCIN

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Synonyms
Status
Molecule Category UNKNOWN
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
Assay Description Organism Bioactivity Reference
Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay Plasmodium falciparum 1.0 nM
Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR green assay Plasmodium falciparum 7G8 1.05 nM
Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR green assay Plasmodium falciparum D10 1.32 nM
Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR green assay Plasmodium falciparum 1.41 nM
Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR green assay Plasmodium falciparum 1.32 nM
Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR green assay Plasmodium falciparum HB3 1.32 nM
Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay Plasmodium falciparum 1.0 nM
PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify Compounds Cytotoxic to Streptococcus. (Class of assay: confirmatory) [Related pubchem assays: 1900 (Counter Screen), 1677 (Project Summary), 1902 (Retest at Dose), 1662 (Primary HTS)] Streptococcus 128.0 nM
PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibitors of Luciferase Translation or Activity in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1813 (Primary HTS), 1827 (Project Summary)] None 293.0 nM
PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Compounds Cytotoxic to SK(-)GAS Group A Streptococcus. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] Streptococcus 60.0 nM
PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] Streptococcus pyogenes M1 GAS 60.0 nM
PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibitors of 5'UTR Stem-Loop Driven Prion Protein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1827 (Project Summary), 1813 (Primary HTS)] None 267.0 nM
PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of of 5'UTR Stem-Loop Driven Alpha-Synuclein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1827 (Project Summary), 1813 (Primary HTS)] None 172.0 nM
PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217] Cricetulus griseus 160.0 nM
Inhibition of electric eel AChE at 2 mg/ml by Ellman's method Electrophorus electricus -15.43 %
Inhibition of horse BChE at 2 mg/ml by Ellman's method Equus caballus -3.34 %

Cross References

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