Details of the Drug

General Information of Drug (ID: DMV58GQ)

Drug Name

Ac-HSDAVFTDQYTRLRKQVAAKKYLQSIKQKRYC

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)

3916

Logarithm of the Partition Coefficient (xlogp)

-18.8

Rotatable Bond Count (rotbonds)

135

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C174H280N52O49S
IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CN=CN5)NC(=O)C
InChI: InChI=1S/C174H280N52O49S/c1-17-90(10)137(168(271)209-109(40-25-30-68-179)146(249)205-113(56-60-129(180)235)151(254)202-106(37-22-27-65-176)144(247)203-111(42-32-70-192-173(186)187)149(252)214-120(76-99-46-52-103(233)53-47-99)159(262)221-128(84-276)171(274)275)224-165(268)127(83-228)219-153(256)115(58-62-131(182)237)207-157(260)118(73-87(4)5)212-158(261)119(75-98-44-50-102(232)51-45-98)213-148(251)108(39-24-29-67-178)201-143(246)105(36-21-26-64-175)199-141(244)92(12)195-140(243)91(11)197-166(269)135(88(6)7)223-154(257)116(59-63-132(183)238)206-145(248)107(38-23-28-66-177)200-147(250)110(41-31-69-191-172(184)185)204-156(259)117(72-86(2)3)211-150(253)112(43-33-71-193-174(188)189)210-169(272)138(94(14)229)225-162(265)121(77-100-48-54-104(234)55-49-100)215-152(255)114(57-61-130(181)236)208-161(264)125(80-134(241)242)218-170(273)139(95(15)230)226-163(266)122(74-97-34-19-18-20-35-97)217-167(270)136(89(8)9)222-142(245)93(13)196-155(258)124(79-133(239)240)216-164(267)126(82-227)220-160(263)123(198-96(16)231)78-101-81-190-85-194-101/h18-20,34-35,44-55,81,85-95,105-128,135-139,227-230,232-234,276H,17,21-33,36-43,56-80,82-84,175-179H2,1-16H3,(H2,180,235)(H2,181,236)(H2,182,237)(H2,183,238)(H,190,194)(H,195,243)(H,196,258)(H,197,269)(H,198,231)(H,199,244)(H,200,250)(H,201,246)(H,202,254)(H,203,247)(H,204,259)(H,205,249)(H,206,248)(H,207,260)(H,208,264)(H,209,271)(H,210,272)(H,211,253)(H,212,261)(H,213,251)(H,214,252)(H,215,255)(H,216,267)(H,217,270)(H,218,273)(H,219,256)(H,220,263)(H,221,262)(H,222,245)(H,223,257)(H,224,268)(H,225,265)(H,226,266)(H,239,240)(H,241,242)(H,274,275)(H4,184,185,191)(H4,186,187,192)(H4,188,189,193)/t90-,91-,92-,93-,94+,95+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,135-,136-,137-,138-,139-/m0/s1
InChIKey: IBAUXWGAMLDSHW-KCQDCZGMSA-N

Cross-matching ID

PubChem CID: 91936071
TTD ID: D0O5WV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vasoactive intestinal polypeptide receptor (VIPR)	TTZC9FV	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Engineering of a VPAC2 receptor peptide agonist to impart dipeptidyl peptidase IV stability and enhance in vivo glucose disposal. J Med Chem. 2006 Dec 14;49(25):7545-8.