Details of the Drug

General Information of Drug (ID: DMCN48J)

Drug Name

Bbs-Arg-(D-Pip)-Gly-S-(GS)5-Gly-Hir

Synonyms

Bbs-Arg-(D-Pip)-Gly-S-(GS)5-Gly-Hir; CHEMBL265596

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2796.9

Logarithm of the Partition Coefficient (xlogp)

-11.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C118H174N30O47S
IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[1-[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)C4CCCCN4C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C5=CC=C(C=C5)C(C)(C)C
InChI: InChI=1S/C118H174N30O47S/c1-8-60(4)97(115(191)148-41-15-20-83(148)113(189)140-68(32-37-94(168)169)105(181)137-67(31-36-93(166)167)106(182)143-74(44-62-21-25-64(155)26-22-62)110(186)142-72(42-59(2)3)108(184)141-71(116(192)193)29-34-84(119)156)145-107(183)69(33-38-95(170)171)138-104(180)66(30-35-92(164)165)139-109(185)73(43-61-16-10-9-11-17-61)144-111(187)75(45-96(172)173)130-85(157)46-123-98(174)76(53-149)131-86(158)47-124-99(175)77(54-150)132-87(159)48-125-100(176)78(55-151)133-88(160)49-126-101(177)79(56-152)134-89(161)50-127-102(178)80(57-153)135-90(162)51-128-103(179)81(58-154)136-91(163)52-129-112(188)82-19-12-13-40-147(82)114(190)70(18-14-39-122-117(120)121)146-196(194,195)65-27-23-63(24-28-65)118(5,6)7/h9-11,16-17,21-28,59-60,66-83,97,146,149-155H,8,12-15,18-20,29-58H2,1-7H3,(H2,119,156)(H,123,174)(H,124,175)(H,125,176)(H,126,177)(H,127,178)(H,128,179)(H,129,188)(H,130,157)(H,131,158)(H,132,159)(H,133,160)(H,134,161)(H,135,162)(H,136,163)(H,137,181)(H,138,180)(H,139,185)(H,140,189)(H,141,184)(H,142,186)(H,143,182)(H,144,187)(H,145,183)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,192,193)(H4,120,121,122)/t60-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82?,83-,97-/m0/s1
InChIKey: PUATYUGHSGBOAZ-BSPCXEMDSA-N

Cross-matching ID

PubChem CID: 44405866
TTD ID: D07BMA

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Transforming bivalent ligands into retractable enzyme inhibitors through polypeptide-protein interactions. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5120-3.