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CAS 255064-79-0 p33 protein kinase molecular structure lightbox
CAS RN: 255064-79-0

p33 protein kinase

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 100mg Out of stock Inquiry
Batchno.20260403 25mg In stock Shanghai Inquiry
Batchno.20250720 50mg Out of stock Inquiry
  • Product code: starshine_CAS255064-79-0
  • Purity/Analytical Methods: >99.0%
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255064-79-0 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

Standard CAS: 255064-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255064-79-0
Multi CAS
No
Molecular Formula
C35H57N15O9
Molecular Weight
831.900000
Exact Mass
831.446368
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CN=CN3)N
InChI
InChI=1S/C35H57N15O9/c1-19(45-31(55)25(13-21-15-41-18-44-21)48-29(53)22(37)12-20-14-40-17-43-20)28(52)49-26(16-51)33(57)50-11-5-8-27(50)32(56)46-23(7-4-10-42-35(38)39)30(54)47-24(34(58)59)6-2-3-9-36/h14-15,17-19,22-27,51H,2-13,16,36-37H2,1H3,(H,40,43)(H,41,44)(H,45,55)(H,46,56)(H,47,54)(H,48,53)(H,49,52)(H,58,59)(H4,38,39,42)/t19-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
MSJILSSAIKNNOL-YJJSATQUSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
10
Fraction Csp3
0.6
Rotatable bonds
25
H-bond acceptors
13
H-bond donors
13
Molar refractivity
210.16
TPSA
397.14

LogP / Solubility

WLOGP
-5.06
MLOGP
-4.38
XLogP3
-7.2
Consensus LogP
-5.55
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble

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)
-11.39

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
7.5

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