• ChemBase ID: 105260
• Molecular Formular: C146H254N46O39S3
• Molecular Mass: 3374.05876
• Monoisotopic Mass: 3371.84684554
• 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(CC(C)C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)CCSC)C(C)O)C(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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(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)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)CCCNC(=N)N)C)CC(=O)N)Cc1ccccc1)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCSC)N)Cc1nc[nH]c1)CCCNC(=N)N)CCC(=O)N)CCC(=O)O)CC(=O)O)CS)CC(C)C)CCCCN
• InChI: InChI=1S/C146H254N46O39S3/c1-21-77(12)112(139(226)185-100(63-75(8)9)136(223)191-115(83(18)195)142(229)192-113(81(16)193)140(227)178-96(50-59-234-20)127(214)180-97(60-72(2)3)129(216)168-80(15)143(230)231)189-117(204)78(13)166-108(198)69-164-119(206)87(38-25-29-51-147)170-131(218)98(61-73(4)5)181-124(211)89(40-27-31-53-149)172-122(209)92(43-34-56-162-145(156)157)173-121(208)91(42-33-55-161-144(154)155)169-116(203)79(14)167-130(217)103(66-107(153)197)184-133(220)101(64-84-36-23-22-24-37-84)183-125(212)90(41-28-32-54-150)171-120(207)88(39-26-30-52-148)174-132(219)99(62-74(6)7)182-137(224)105(70-232)187-135(222)104(67-110(201)202)186-138(225)111(76(10)11)188-141(228)114(82(17)194)190-128(215)95(46-48-109(199)200)177-126(213)94(45-47-106(152)196)176-123(210)93(44-35-57-163-146(158)159)175-134(221)102(65-85-68-160-71-165-85)179-118(205)86(151)49-58-233-19/h22-24,36-37,68,71-83,86-105,111-115,193-195,232H,21,25-35,38-67,69-70,147-151H2,1-20H3,(H2,152,196)(H2,153,197)(H,160,165)(H,164,206)(H,166,198)(H,167,217)(H,168,216)(H,169,203)(H,170,218)(H,171,207)(H,172,209)(H,173,208)(H,174,219)(H,175,221)(H,176,210)(H,177,213)(H,178,227)(H,179,205)(H,180,214)(H,181,211)(H,182,224)(H,183,212)(H,184,220)(H,185,226)(H,186,225)(H,187,222)(H,188,228)(H,189,204)(H,190,215)(H,191,223)(H,192,229)(H,199,200)(H,201,202)(H,230,231)(H4,154,155,161)(H4,156,157,162)(H4,158,159,163)
• InChIKey: ZKDKZHUZPQRAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: CALMODULIN-DEPENDENT PROTEIN KINASE II (281-309)

Database IDs

• PubChem SID: 162105870
• PubChem CID: 44134600

CALCULATED PROPERTIES

• Acid pKa: 3.1214912
• H Acceptors: 54
• H Donor: 52
• LogD (pH = 5.5): -26.107994
• LogD (pH = 7.4): -25.248724
• Log P: -20.313902
• Molar Refractivity: 885.8456 cm^3
• Polarizability: 335.58282 Å^3
• Polar Surface Area: 1418.05 Å^2
• Rotatable Bonds: 120
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02159561

Met-His-Arg-Gln-Glu-Thr-Val-Asp-Cys-Leu-Lys-Lys-Phe-Asn-Ala-Arg-Arg-Lys-Leu-Lys-Gly-Ala-Ile-Leu-Thr-Thr-Met-Leu-Ala
Potent inhibitor of calmodulin-dependent protein kinase II.

REFERENCES

• Colbran, R.J., et al., J. Biol. Chem. , 208 : 18145, (1988).