Details of the Drug

General Information of Drug (ID: DMS509U)

Drug Name

Ser-Tyr-Ser-Nle-Glu-His-Dphe-Arg

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1605.8

Logarithm of the Partition Coefficient (xlogp)

-5.8

Rotatable Bond Count (rotbonds)

49

Hydrogen Bond Donor Count (hbonddonor)

22

Hydrogen Bond Acceptor Count (hbondacc)

23

Chemical Identifiers

Formula: C76H108N20O19
IUPAC Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)N
InChI: InChI=1S/C76H108N20O19/c1-4-5-18-51(88-72(111)59(40-98)94-70(109)55(90-64(103)49(78)39-97)33-44-23-25-47(99)26-24-44)66(105)89-53(27-28-62(101)102)68(107)93-58(35-46-37-81-41-85-46)71(110)91-56(32-43-15-7-6-8-16-43)69(108)87-52(21-13-30-82-76(79)80)67(106)92-57(34-45-36-83-50-19-10-9-17-48(45)50)65(104)84-38-61(100)86-54(20-11-12-29-77)74(113)96-31-14-22-60(96)73(112)95-63(42(2)3)75(114)115/h6-10,15-17,19,23-26,36-37,41-42,49,51-60,63,83,97-99H,4-5,11-14,18,20-22,27-35,38-40,77-78H2,1-3H3,(H,81,85)(H,84,104)(H,86,100)(H,87,108)(H,88,111)(H,89,105)(H,90,103)(H,91,110)(H,92,106)(H,93,107)(H,94,109)(H,95,112)(H,101,102)(H,114,115)(H4,79,80,82)/t49-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,63-/m0/s1
InChIKey: RLJQBYDPIVYMOS-PVTUMTKLSA-N