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115044-69-4 molecular structure
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ChemBase ID: 105261
Molecular Formular: C103H185N31O24S
Molecular Mass: 2273.8293
Monoisotopic Mass: 2272.39294696
SMILES and InChIs

SMILES:
CCC(C)C(NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O
Canonical SMILES:
NCCCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CC(C)C)CCSC)C(O)C)C(O)C)CC(C)C)C(CC)C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)N)CCCCN)CCCCN)Cc1ccccc1)CC(=O)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCCN)CC(C)C
InChI:
InChI=1S/C103H185N31O24S/c1-17-58(10)80(98(154)131-75(50-57(8)9)97(153)133-82(63(15)136)100(156)134-81(62(14)135)99(155)126-72(39-46-159-16)92(148)127-73(48-55(4)5)93(149)119-61(13)101(157)158)132-84(140)59(11)117-79(138)53-116-86(142)66(33-21-25-40-104)122-95(151)74(49-56(6)7)128-90(146)68(35-23-27-42-106)124-89(145)71(38-30-45-115-103(112)113)125-88(144)70(37-29-44-114-102(110)111)120-83(139)60(12)118-94(150)77(52-78(109)137)130-96(152)76(51-64-31-19-18-20-32-64)129-91(147)69(36-24-28-43-107)123-87(143)67(34-22-26-41-105)121-85(141)65(108)47-54(2)3/h18-20,31-32,54-63,65-77,80-82,135-136H,17,21-30,33-53,104-108H2,1-16H3,(H2,109,137)(H,116,142)(H,117,138)(H,118,150)(H,119,149)(H,120,139)(H,121,141)(H,122,151)(H,123,143)(H,124,145)(H,125,144)(H,126,155)(H,127,148)(H,128,146)(H,129,147)(H,130,152)(H,131,154)(H,132,140)(H,133,153)(H,134,156)(H,157,158)(H4,110,111,114)(H4,112,113,115)
InChIKey:
LRKHMNPQPYICFK-UHFFFAOYSA-N

Cite this record

CBID:105261 http://www.chembase.cn/molecule-105261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
CALMODULIN-DEPENDENT PROTEIN KINASE II (290-309)
CAS Number
115044-69-4
PubChem SID
162092336
PubChem CID
22114573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159562 external link Add to cart Please log in.
Data Source Data ID
PubChem 22114573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.534465  H Acceptors 35 
H Donor 34  LogD (pH = 5.5) -26.390303 
LogD (pH = 7.4) -23.01629  Log P -9.712636 
Molar Refractivity 610.5357 cm3 Polarizability 232.07755 Å3
Polar Surface Area 927.65 Å2 Rotatable Bonds 82 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159562 external link
Leu-Lys-Lys-Phe-Asn-Ala-Arg-Arg-Lys-Leu-Lys-Gly-Ala-Ile-Leu-Thr-Thr-Met-Leu-Ala
Inhibitor of Ca2+ /Calmodulin-dependent protein kinase II.

REFERENCES

REFERENCES

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  • • Payne, M.E., et al., J. Biol. Chem. , 263 : 7190, (1988).
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PATENTS

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