Details of the Drug

General Information of Drug (ID: DMGS3FI)

Drug Name
CHLORODYSINOSIN A
Synonyms Chlorodysinosin A; CHEMBL568990
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 667.2
Logarithm of the Partition Coefficient (xlogp) -2.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C26H43ClN6O10S
IUPAC Name
[(2R)-3-[[(2S,3R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-chloro-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] sulfate
Canonical SMILES
CC(C)[C@H]([C@H](C(=O)N1[C@H]2C[C@@H]([C@H](C[C@H]2C[C@H]1C(=O)NCCC3=CC[N+](=C(N)N)C3)O)O)NC(=O)[C@@H](COS(=O)(=O)[O-])OC)Cl
InChI
InChI=1S/C26H43ClN6O10S/c1-13(2)21(27)22(31-24(37)20(42-3)12-43-44(39,40)41)25(38)33-16-10-19(35)18(34)9-15(16)8-17(33)23(36)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-35H,4,6-12H2,1-3H3,(H6,28,29,30,31,36,37,39,40,41)/t15-,16+,17+,18+,19+,20-,21-,22-/m1/s1
InChIKey
DLWZHBAKINZMIF-WNZJUFNWSA-N
Cross-matching ID
PubChem CID
16079152
TTD ID
D01NEZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 From natural products to achiral drug prototypes: potent thrombin inhibitors based on P2/P3 dihydropyrid-2-one core motifs. Bioorg Med Chem Lett. 2009 Sep 15;19(18):5429-32.