LYMECYCLINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J01AA04
UNII: 7D6EM3S13P

Structure
InChI Key AHEVKYYGXVEWNO-UEPZRUIBSA-N
Smile CN(C)[C@@H]1C(O)=C(C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChI
InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38N4O10
Molecular Weight 602.64
AlogP -0.45
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 242.98
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 43.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Acne Vulgaris 3 D000152 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 992-21-2
ChEBI 59040
ChEMBL CHEMBL2103929
DrugBank DB00256
DrugCentral 1619
FDA SRS 7D6EM3S13P
Human Metabolome Database HMDB0014401
Guide to Pharmacology 10912
SureChEMBL SCHEMBL149162
ZINC ZINC000053682936
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