Details of the Drug

General Information of Drug (ID: DM0YO4Q)

Drug Name

Urocortin 2

Synonyms

Urocortin 2; Urocortin II; Urocortin-2; 351999-18-3

Indication

Disease Entry	ICD 11	Status	REF
Congestive heart failure	BD10	Phase 2	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

4450

Logarithm of the Partition Coefficient (xlogp)

-10.5

Rotatable Bond Count (rotbonds)

155

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C194H339N63O54S
IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CS)C(=O)N)N
InChI: InChI=1S/C194H339N63O54S/c1-38-96(25)142(199)181(303)250-144(94(21)22)184(306)243-126(76-92(17)18)176(298)247-130(83-258)179(301)241-124(74-90(13)14)174(296)242-129(79-141(271)272)178(300)251-145(95(23)24)189(311)257-69-47-53-132(257)180(302)254-146(97(26)39-2)183(305)218-82-137(265)227-120(70-86(5)6)171(293)239-122(72-88(9)10)172(294)237-117(56-61-135(197)263)168(290)253-148(99(28)41-4)186(308)245-125(75-91(15)16)175(297)240-123(73-89(11)12)173(295)238-119(58-63-140(269)270)165(287)235-115(54-59-133(195)261)161(283)223-103(32)155(277)230-111(49-43-65-213-191(203)204)160(282)222-102(31)154(276)229-110(48-42-64-212-190(201)202)159(281)221-100(29)152(274)220-101(30)153(275)231-112(50-44-66-214-192(205)206)163(285)236-118(57-62-139(267)268)164(286)234-116(55-60-134(196)262)162(284)224-106(35)158(280)255-150(108(37)260)188(310)256-149(107(36)259)187(309)246-128(78-136(198)264)170(292)226-105(34)157(279)233-114(52-46-68-216-194(209)210)167(289)252-147(98(27)40-3)185(307)244-121(71-87(7)8)169(291)225-104(33)156(278)232-113(51-45-67-215-193(207)208)166(288)249-143(93(19)20)182(304)217-81-138(266)228-127(77-109-80-211-85-219-109)177(299)248-131(84-312)151(200)273/h80,85-108,110-132,142-150,258-260,312H,38-79,81-84,199H2,1-37H3,(H2,195,261)(H2,196,262)(H2,197,263)(H2,198,264)(H2,200,273)(H,211,219)(H,217,304)(H,218,305)(H,220,274)(H,221,281)(H,222,282)(H,223,283)(H,224,284)(H,225,291)(H,226,292)(H,227,265)(H,228,266)(H,229,276)(H,230,277)(H,231,275)(H,232,278)(H,233,279)(H,234,286)(H,235,287)(H,236,285)(H,237,294)(H,238,295)(H,239,293)(H,240,297)(H,241,301)(H,242,296)(H,243,306)(H,244,307)(H,245,308)(H,246,309)(H,247,298)(H,248,299)(H,249,288)(H,250,303)(H,251,300)(H,252,289)(H,253,290)(H,254,302)(H,255,280)(H,256,310)(H,267,268)(H,269,270)(H,271,272)(H4,201,202,212)(H4,203,204,213)(H4,205,206,214)(H4,207,208,215)(H4,209,210,216)/t96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,142-,143-,144-,145-,146-,147-,148-,149-,150-/m0/s1
InChIKey: ZEBBPGHOLWPSGI-KPLDDXDLSA-N

Cross-matching ID

PubChem CID: 56843276
CAS Number: 351999-18-3
TTD ID: D0W2HG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticotropin-releasing factor receptor 2 (CRHR2)	TTIY658	CRFR2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 927).
2	Evolution of complementary peptide systems: teneurin C-terminal-associated peptides and corticotropin-releasing factor superfamilies. Ann N Y Acad Sci. 2009 Apr;1163:215-20.