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CAS 121545-65-1 PROTEIN KINASE C (19-31) molecular structure lightbox
CAS RN: 121545-65-1

PROTEIN KINASE C (19-31)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS121545-65-1
  • Purity/Analytical Methods: >99.0%
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121545-65-1 / (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

Standard CAS: 121545-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121545-65-1
Multi CAS
No
Molecular Formula
C67H118N26O16
Molecular Weight
1543.800000
Exact Mass
1542.921912
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C67H118N26O16/c1-35(2)31-46(62(106)88-44(23-16-30-81-67(77)78)58(102)89-45(24-25-49(71)94)60(104)87-42(21-11-13-27-69)59(103)92-48(33-50(72)95)63(107)93-52(36(3)4)64(108)109)90-53(97)37(5)83-51(96)34-82-56(100)41(20-10-12-26-68)86-57(101)43(22-15-29-80-66(75)76)85-54(98)38(6)84-61(105)47(32-39-17-8-7-9-18-39)91-55(99)40(70)19-14-28-79-65(73)74/h7-9,17-18,35-38,40-48,52H,10-16,19-34,68-70H2,1-6H3,(H2,71,94)(H2,72,95)(H,82,100)(H,83,96)(H,84,105)(H,85,98)(H,86,101)(H,87,104)(H,88,106)(H,89,102)(H,90,97)(H,91,99)(H,92,103)(H,93,107)(H,108,109)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)
InChIKey
OLYXRRDLXDCSNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
109
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
55
H-bond acceptors
21
H-bond donors
24
Molar refractivity
403.43
TPSA
743.94

LogP / Solubility

WLOGP
-8.61
MLOGP
-7.41
XLogP3
-9.3
Consensus LogP
-8.44
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
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)
-18.25

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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