Details of the Drug

General Information of Drug (ID: DMXBGSL)

Drug Name
EUSYNSTYELAMIDE B
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 802.6
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H42Br2N10O4
IUPAC Name
(2S,3R,4S)-3,4-bis[(6-bromo-1H-indol-3-yl)methyl]-N,1-bis[4-(diaminomethylideneamino)butyl]-2,4-dihydroxy-5-oxopyrrolidine-2-carboxamide
Canonical SMILES
C1=CC2=C(C=C1Br)NC=C2C[C@@H]3[C@](C(=O)N([C@]3(C(=O)NCCCCN=C(N)N)O)CCCCN=C(N)N)(CC4=CNC5=C4C=CC(=C5)Br)O
InChI
InChI=1S/C33H42Br2N10O4/c34-21-5-7-23-19(17-43-25(23)14-21)13-27-32(48,16-20-18-44-26-15-22(35)6-8-24(20)26)29(47)45(12-4-3-11-42-31(38)39)33(27,49)28(46)40-9-1-2-10-41-30(36)37/h5-8,14-15,17-18,27,43-44,48-49H,1-4,9-13,16H2,(H,40,46)(H4,36,37,41)(H4,38,39,42)/t27-,32+,33+/m1/s1
InChIKey
FWIZAEZOEFOBCD-LGBXHZPNSA-N
Cross-matching ID
PubChem CID
70685496
TTD ID
D06BCG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nitric-oxide synthase brain (NOS1) DTT NOS1 5.20E-01 0.02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Eusynstyelamides A, B, and C, nNOS inhibitors, from the ascidian Eusynstyela latericius. J Nat Prod. 2009 Jun;72(6):1115-20.