Details of the Drug

General Information of Drug (ID: DMWDEN0)

• Drug Name: Amylin
• Synonyms: Amlintide; Pancreatic amylin; IAPP; Islet amyloid polypeptide; Insulinoma amyloid peptide; Diabetes-associated peptide; Insulinoma amyloid polypeptide; Amylin (human); Amlintide [USAN:INN]; 122384-88-7; Human islet amyloid peptide; AC001; AC 001; SCHEMBL374892; C8H16N2O4.C4H10; LS-172011; FT-0688968
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 3903.3
  Logarithm of the Partition Coefficient (xlogp); -18.7
  Rotatable Bond Count (rotbonds); 115
  Hydrogen Bond Donor Count (hbonddonor); 61
  Hydrogen Bond Acceptor Count (hbondacc); 61
• Chemical Identifiers:
  Formula: C165H261N51O55S2
  IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-16-(2-amino-2-oxoethyl)-19-[[(2S)-2,6-diaminohexanoyl]amino]-7,13-bis[(1R)-1-hydroxyethyl]-10-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)[C@@H](C)O)C)[C@@H](C)O)CC(=O)N)NC(=O)[C@H](CCCCN)N
  InChI: InChI=1S/C165H261N51O55S2/c1-22-75(12)124(159(266)200-95(47-71(4)5)140(247)203-108(64-219)153(260)206-110(66-221)154(261)216-129(84(21)226)163(270)202-105(58-119(174)234)147(254)209-122(73(8)9)157(264)181-61-121(236)187-106(62-217)150(257)198-103(56-117(172)232)148(255)215-128(83(20)225)162(269)190-93(130(175)237)49-87-38-40-89(227)41-39-87)211-132(239)76(13)183-120(235)60-180-136(243)97(50-85-32-25-23-26-33-85)194-144(251)101(54-115(170)230)196-145(252)102(55-116(171)231)197-151(258)107(63-218)205-152(259)109(65-220)204-142(249)99(52-88-59-178-69-182-88)201-158(265)123(74(10)11)210-146(253)96(48-72(6)7)193-141(248)98(51-86-34-27-24-28-35-86)195-143(250)100(53-114(169)229)191-131(238)77(14)184-139(246)94(46-70(2)3)192-137(244)91(37-31-45-179-165(176)177)188-138(245)92(42-43-113(168)228)189-161(268)126(81(18)223)212-133(240)78(15)185-155(262)111-67-272-273-68-112(207-135(242)90(167)36-29-30-44-166)156(263)199-104(57-118(173)233)149(256)214-125(80(17)222)160(267)186-79(16)134(241)213-127(82(19)224)164(271)208-111/h23-28,32-35,38-41,59,69-84,90-112,122-129,217-227H,22,29-31,36-37,42-58,60-68,166-167H2,1-21H3,(H2,168,228)(H2,169,229)(H2,170,230)(H2,171,231)(H2,172,232)(H2,173,233)(H2,174,234)(H2,175,237)(H,178,182)(H,180,243)(H,181,264)(H,183,235)(H,184,246)(H,185,262)(H,186,267)(H,187,236)(H,188,245)(H,189,268)(H,190,269)(H,191,238)(H,192,244)(H,193,248)(H,194,251)(H,195,250)(H,196,252)(H,197,258)(H,198,257)(H,199,263)(H,200,266)(H,201,265)(H,202,270)(H,203,247)(H,204,249)(H,205,259)(H,206,260)(H,207,242)(H,208,271)(H,209,254)(H,210,253)(H,211,239)(H,212,240)(H,213,241)(H,214,256)(H,215,255)(H,216,261)(H4,176,177,179)/t75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,122-,123-,124-,125-,126-,127-,128-,129-/m0/s1
  InChIKey: PLOPBXQQPZYQFA-AXPWDRQUSA-N
• Cross-matching ID:
  PubChem CID: 16132430
  CAS Number: 106602-62-4
  UNII: U3U3114NE1
  DrugBank ID: DB16614
  TTD ID: D0PI8W
  INTEDE ID: DR1920

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanocortin receptor 4 (MC4R)	TTD0CIQ	MC4R_HUMAN	Agonist	[1]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Matrix metalloproteinase-2 (MMP-2)	DE0LW4X	MMP2_HUMAN	Substrate	[2]
Matrix metalloproteinase-9 (MMP-9)	DEA0BDX	MMP9_HUMAN	Substrate	[2]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Melanocortin receptor 4 (MC4R)	DTT	MC4R	5.64E-01	-0.04	-0.18
Matrix metalloproteinase-9 (MMP-9)	DME	MMP9	8.81E-01	4.58E-02	1.18E-01
Matrix metalloproteinase-2 (MMP-2)	DME	MMP2	2.60E-01	6.54E-02	3.83E-01

References

• [1] Novel anti-obesity drugs. Expert Opin Investig Drugs. 2000 Jun;9(6):1317-26.
• [2] Matrix metalloproteinase-9 reduces islet amyloid formation by degrading islet amyloid polypeptide. J Biol Chem. 2013 Feb 1;288(5):3553-9.