Drug Information

Drug General Information
Drug ID
D0K1IE
Former ID
DNC004580
Drug Name
CGNLSTCMLGTYTQDFNPFHTFPQTAIGVGAP-amide
Indication Discovery agent Investigative [526273]
Structure
Download
2D MOL

3D MOL
Formula
C149H222N38O44S3
Canonical SMILES
CCC(C)C(C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)N1CC<br />CC1C(=O)N)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=<br />O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(CC4=CNC=N<br />4)C(=O)NC(CC5=CC=CC=C5)C(=O)C6CCCN6C(=O)C(CC(=O)N)NC(=O<br />)C(CC7=CC=CC=C7)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)<br />C(C(C)O)NC(=O)C(CC8=CC=C(C=C8)O)NC(=O)C(C(C)O)NC(=O)CNC<br />(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=<br />O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CS<br />)N
InChI
1S/C149H222N38O44S3/c1-17-74(8)117(141(223)160-66-113(201)179-116(73(6)7)140(222)159-63-111(199)162-76(10)147(229)186-49-28-37-105(186)124(155)206)181-125(207)75(9)163-142(224)120(79(13)191)182-130(212)90(44-46-108(152)196)167-139(221)106-38-29-50-187(106)148(230)100(57-84-34-25-20-26-35-84)176-143(225)118(77(11)189)165-97(58-86-62-156-70-161-86)133(215)169-92(54-82-30-21-18-22-31-82)123(205)104-36-27-48-185(104)149(231)101(60-110(154)198)175-132(214)95(55-83-32-23-19-24-33-83)172-135(217)99(61-115(203)204)173-128(210)89(43-45-107(151)195)168-145(227)121(80(14)192)183-136(218)96(56-85-39-41-87(194)42-40-85)174-144(226)119(78(12)190)180-114(202)65-158-127(209)93(52-71(2)3)170-129(211)91(47-51-234-16)166-138(220)103(69-233)178-146(228)122(81(15)193)184-137(219)102(67-188)177-131(213)94(53-72(4)5)171-134(216)98(59-109(153)197)164-112(200)64-157-126(208)88(150)68-232/h18-26,30-35,39-42,62,70-81,88-106,116-122,165,188-194,232-233H,17,27-29,36-38,43-61,63-69,150H2,1-16H3,(H2,151,195)(H2,152,196)(H2,153,197)(H2,154,198)(H2,155,206)(H,156,161)(H,157,208)(H,158,209)(H,159,222)(H,160,223)(H,162,199)(H,163,224)(H,164,200)(H,166,220)(H,167,221)(H,168,227)(H,169,215)(H,170,211)(H,171,216)(H,172,217)(H,173,210)(H,174,226)(H,175,214)(H,176,225)(H,177,213)(H,178,228)(H,179,201)(H,180,202)(H,181,207)(H,182,212)(H,183,218)(H,184,219)(H,203,204)/t74-,75-,76-,77+,78+,79-,80+,81+,88-,89-,90-,91-,92?,93-,94-,95-,96-,97?,98-,99-,100-,101-,102-,103-,104?,105+,106+,116-,117-,118-,119-,120-,121-,122-/m0/s1
InChIKey
HFYXIJPNTYGTQI-ZAGQHXPESA-N
PubChem Compound ID
44269042
Target and Pathway
Target(s) Calcitonin receptor Target Info Inhibitor [526273]
KEGG Pathway Neuroactive ligand-receptor interaction
Osteoclast differentiation
NetPath Pathway RANKL Signaling Pathway
Reactome G alpha (s) signalling events
Calcitonin-like ligand receptors
WikiPathways GPCRs, Class B Secretin-like
RANKL/RANK Signaling Pathway
GPCR ligand binding
GPCR downstream signaling
References
Ref 526273J Med Chem. 2002 Feb 28;45(5):1108-21.Side-chain lactam-bridge conformational constraints differentiate the activities of salmon and human calcitonins and reveal a new design concept for potent calcitonin analogues.
Ref 526273J Med Chem. 2002 Feb 28;45(5):1108-21.Side-chain lactam-bridge conformational constraints differentiate the activities of salmon and human calcitonins and reveal a new design concept for potent calcitonin analogues.

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