clomocycline

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clomocycline

GtoPdb Ligand ID: 13541

Synonyms: chlormethylenecycline | Megaclor®

clomocycline is an approved drug

Comment: Clomocycline is a derivative of chlortetracycline, belonging to the tetracycline class of antibacterial compounds. Note that the structure shown here matches the CAS-assigned structure. The PubChem link, provided in the table below, is to their standardized chemical structure (CID 54680675), although this is not an exact structural match.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	11
Hydrogen bond donors	7
Rotatable bonds	4
Topological polar surface area	187.86
Molecular weight	508.91
XLogP	-0.27
No. Lipinski's rules broken	3

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	C[C@@]1([C@@]2([H])C[C@@]3([H])[C@@H](C(=C(C(=O)[C@]3(C(=C2C(=O)C4=C1C(=CC=C4O)Cl)O)O)C(=O)NCO)O)N(C)C)O
Isomeric SMILES	O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(NCO)=O)C1=O)(C[C@]3(C(=C2O)C(=O)C=4C([C@@]3(C)O)=C(Cl)C=CC4O)[H])[H]
InChI	InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-28,30-31,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1
InChI Key	GJGDLRSSCNAKGL-KMVLDZISSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)