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CHEBI:83696 - CIGB-300

ChEBI IDCHEBI:83696
ChEBI NameCIGB-300
Stars
DefinitionA synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity.
Last Modified13 January 2015
DownloadsMolfile
FormulaC127H215N53O30S3
Net Charge0
Average Mass3060.659
Monoisotopic Mass3058.60896
SMILESCSCC[C@@H]1NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@@H](NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cncn2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIInChI=1S/C127H215N53O30S3/c1-66(2)55-84-100(189)157-61-97(187)177-98(67(3)182)116(205)176-89(120(209)210)64-213-212-63-88(113(202)173-85(56-68-59-156-71-22-6-5-21-70(68)71)111(200)168-82(40-54-211-4)110(199)175-87(62-181)118(207)178-51-18-32-90(178)114(203)169-79(30-16-48-154-126(143)144)108(197)174-86(112(201)172-84)57-69-60-147-65-158-69)160-95(185)39-50-148-99(188)80(35-37-93(131)183)170-115(204)91-33-19-52-179(91)119(208)92-34-20-53-180(92)117(206)83(31-17-49-155-127(145)146)171-107(196)78(29-15-47-153-125(141)142)165-105(194)76(27-13-45-151-123(137)138)166-109(198)81(36-38-94(132)184)167-106(195)77(28-14-46-152-124(139)140)164-104(193)75(26-12-44-150-122(135)136)163-103(192)74(24-8-10-42-129)162-102(191)73(23-7-9-41-128)161-101(190)72(159-96(186)58-130)25-11-43-149-121(133)134/h5-6,21-22,59-60,65-67,72-92,98,156,181-182H,7-20,23-58,61-64,128-130H2,1-4H3,(H2,131,183)(H2,132,184)(H,147,158)(H,148,188)(H,157,189)(H,159,186)(H,160,185)(H,161,190)(H,162,191)(H,163,192)(H,164,193)(H,165,194)(H,166,198)(H,167,195)(H,168,200)(H,169,203)(H,170,204)(H,171,196)(H,172,201)(H,173,202)(H,174,197)(H,175,199)(H,176,205)(H,177,187)(H,209,210)(H4,133,134,149)(H4,135,136,150)(H4,137,138,151)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t67-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,98+/m1/s1
InChIKeyRNELHWXSRSKXRD-QNKYCTLBSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of non-specific serine/threonine protein kinase (EC 2.7.11.1), a kinase enzyme involved in phosphorylation of hydroxy group of serine or threonine.
apoptosis inducer  Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
angiogenesis modulating agent  An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents.
ChEBI Ontology
Outgoing Relation(s)
CIGB-300 (CHEBI:83696) has role angiogenesis modulating agent (CHEBI:50926)
CIGB-300 (CHEBI:83696) has role antineoplastic agent (CHEBI:35610)
CIGB-300 (CHEBI:83696) has role apoptosis inducer (CHEBI:68495)
CIGB-300 (CHEBI:83696) has role EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor (CHEBI:50925)
CIGB-300 (CHEBI:83696) is a heterodetic cyclic peptide (CHEBI:24533)
CIGB-300 (CHEBI:83696) is a polypeptide (CHEBI:15841)
Synonym  Source
P15-tatSUBMITTER
Registry NumbersSources
Reaxys:22624592Reaxys
Citations