CLINDAMYCIN

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Synonyms
Status
Molecule Category Free-form
ATC D10AF01 G01AA10 J01FF01
UNII 3U02EL437C
EPA CompTox DTXSID2022836

Structure

InChI Key KDLRVYVGXIQJDK-AWPVFWJPSA-N
Smiles CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChI
InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H33ClN2O5S
Molecular Weight 424.99
AlogP 0.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 102.26
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Inhibition of Plasmodium falciparum FCK2 growth as [3H]hypoxanthine uptake after 96 hrs Plasmodium falciparum 1.3 nM
Antiproliferative effect against primary human osteoblasts assessed as BrdU incorporation into DNA after 48 hrs Homo sapiens 150.0 ug.mL-1
Inhibition of metabolic activity in primary human osteoblasts assessed as MTT reduction after 48 hrs Homo sapiens 400.0 ug.mL-1
Antiproliferative effect against MG63 cells assessed as BrdU incorporation into DNA after 48 hrs after 48 hrs Homo sapiens 250.0 ug.mL-1
Inhibition of metabolic activity in MG63 cells assessed as MTT reduction after 48 hrs Homo sapiens 400.0 ug.mL-1
Antiproliferative effect against HeLa cells after 48 hrs Homo sapiens 400.0 ug.mL-1
Inhibition of metabolic activity in HeLa cells assessed as MTT reduction after 48 hrs Homo sapiens 200.0 ug.mL-1
Antimalarial activity as 3rd generation ring-stage chloroquine-sensitive Plasmodium falciparum 3D7 after 48 hrs dose then 48 hrs drug-free Plasmodium falciparum 3D7 8.81 nM
Antimalarial activity as 3rd generation ring-stage chloroquine-resistant Plasmodium falciparum W2 after 48 hrs dose then 48 hrs drug-free Plasmodium falciparum 3.12 nM
Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells at 100 uM by confocal microscopy Homo sapiens 19.5 %
Antimicrobial activity against Balamuthia mandrillaris ATCC 50209 infected in HBMEC assessed as inhibition of encystment at 5 ug/mL after 7 days Balamuthia mandrillaris 4.0 %
Antimicrobial activity against Balamuthia mandrillaris ATCC 50209 infected in HBMEC assessed as inhibition of encystment at 10 ug/mL after 7 days Balamuthia mandrillaris 0.0 %
Antimicrobial activity against Balamuthia mandrillaris ATCC 50209 infected in HBMEC assessed as inhibition of amoeba-induced cytopathogenicity at 5 ug/mL after 24 hrs by LDH release assay Balamuthia mandrillaris 16.0 %
Antimicrobial activity against Balamuthia mandrillaris ATCC 50209 infected in HBMEC assessed as inhibition of amoeba-induced cytopathogenicity at 10 ug/mL after 24 hrs by LDH release assay Balamuthia mandrillaris 10.0 %
Antimalarial activity against Plasmodium falciparum clinical isolate after 6 days by HRP2 enzyme-linked immunosorbent assay Plasmodium falciparum 11.6 nM
Antiproliferative activity against Theileria parva-induced proliferation of bovine BL3 cells assessed as inhibition of [3H]thymidine uptake after 32 hrs Bos taurus 28.0 %
Antimalarial activity against Plasmodium falciparum 3D7 after 96 hrs Plasmodium falciparum 450.0 nM
Antimalarial activity against Plasmodium falciparum W2 after 96 hrs Plasmodium falciparum 3.1 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 28.3 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.1 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.17 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.12 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.17 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 0.12 %

Related Entries

Environmental Exposure

Environmental Exposure Map
Countries
Croatia
Czech Republic
Germany
Hungary
Romania
Serbia
Slovakia

Cross References

Resources Reference
ChEMBL CHEMBL1753
DrugBank DB01190
DrugCentral 678
FDA SRS 3U02EL437C
Guide to Pharmacology 10607
PDB CLY
PubChem 446598
SureChEMBL SCHEMBL3154
ZINC ZINC000004038341
CONTENTS