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CAS 115044-69-4 CALMODULIN-DEPENDENT PROTEIN KINASE II (290-309) molecular structure lightbox
CAS RN: 115044-69-4

CALMODULIN-DEPENDENT PROTEIN KINASE II (290-309)

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  • Product code: starshine_CAS115044-69-4
  • Purity/Analytical Methods: >99.0%
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115044-69-4 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

CALMODULIN-DEPENDENT PROTEIN KINASE II (290-309) | H-Leu-Lys-Lys-Phe-Asn-Ala-Arg-Arg-Lys-Leu-Lys-Gly-Ala-Ile-Leu-Thr-Thr-Met-Leu-Ala-OH | PD076360

Standard CAS: 115044-69-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115044-69-4
Multi CAS
Yes
Molecular Formula
C103H185N31O24S
Molecular Weight
2273.800000
Exact Mass
2273.396302
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)N
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)/t58-,59-,60-,61-,62+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-,82-/m0/s1
InChIKey
LRKHMNPQPYICFK-RBGVSSEXSA-N
Synonyms
CALMODULIN-DEPENDENT PROTEIN KINASE II (290-309) H-Leu-Lys-Lys-Phe-Asn-Ala-Arg-Arg-Lys-Leu-Lys-Gly-Ala-Ile-Leu-Thr-Thr-Met-Leu-Ala-OH PD076360 Calmodulin Dependent Protein Kinase II (290-309) CA2+/CALMODULIN-DEPENDENT PROTEIN KINASE II (290-309)

Computed Properties

Structural Parameters

Heavy atom count
159
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
82
H-bond acceptors
31
H-bond donors
34
Molar refractivity
597.91
TPSA
927.65

LogP / Solubility

WLOGP
-6.79
MLOGP
-5.73
XLogP3
-4.7
Consensus LogP
-5.74
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-21.41

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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