Details of the Drug

General Information of Drug (ID: DML53GP)

Drug Name
Tendamistat
Synonyms Tendamistat (12-26); 135307-06-1; Glycine, L-valyl-L-threonyl-L-leucyl-L-tyrosyl-L-glutaminyl-L-seryl-L-tryptophyl-L-arginyl-L-tyrosyl-L-seryl-L-glutaminyl-L-alanyl-L-alpha-aspartyl-L-asparaginyl-
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): 5 Molecular Weight (mw) 1787.9
Logarithm of the Partition Coefficient (xlogp) -8.7
Rotatable Bond Count (rotbonds) 56
Hydrogen Bond Donor Count (hbonddonor) 29
Hydrogen Bond Acceptor Count (hbondacc) 28
Chemical Identifiers
Formula
C79H114N22O26
IUPAC Name
(3S)-3-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C79H114N22O26/c1-36(2)26-50(98-78(127)64(39(6)104)101-77(126)63(83)37(3)4)70(119)95-51(27-40-13-17-43(105)18-14-40)71(120)91-49(22-24-59(81)108)69(118)99-57(35-103)76(125)96-53(29-42-32-87-46-11-8-7-10-45(42)46)73(122)90-47(12-9-25-86-79(84)85)68(117)94-52(28-41-15-19-44(106)20-16-41)72(121)100-56(34-102)75(124)92-48(21-23-58(80)107)67(116)89-38(5)65(114)93-55(31-61(110)111)74(123)97-54(30-60(82)109)66(115)88-33-62(112)113/h7-8,10-11,13-20,32,36-39,47-57,63-64,87,102-106H,9,12,21-31,33-35,83H2,1-6H3,(H2,80,107)(H2,81,108)(H2,82,109)(H,88,115)(H,89,116)(H,90,122)(H,91,120)(H,92,124)(H,93,114)(H,94,117)(H,95,119)(H,96,125)(H,97,123)(H,98,127)(H,99,118)(H,100,121)(H,101,126)(H,110,111)(H,112,113)(H4,84,85,86)/t38-,39+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-/m0/s1
InChIKey
QFVHHVFVZLFPHM-UCEBDAAVSA-N
Cross-matching ID
PubChem CID
16131388
CAS Number
135307-06-1
TTD ID
D0P6IA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Alpha-glucosidase (GLA) TTHCF4J LYAG_HUMAN ; GANAB_HUMAN ; GANC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Influence of Specific Signal Peptide Mutations on the Expression and Secretion of the alpha -Amylase Inhibitor Tendamistat in Streptomyces lividans. J Biol Chem. 1996 Jun 21;271(25):15244-52.