CAS RN: 112208-01-2
Pam3Cys-Ser-(Lys)4 TFA
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS112208-01-2
- Purity/Analytical Methods: >99.0%
112208-01-2 / (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;tris(2,2,2-trifluoroacetic acid)
Pam3CSK4 TFA | MFCD06801383 | S-[2,3-bis[(1-oxohexadecyl)oxy]propyl]-N-(1-oxohexadecyl)-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine,trifluoroacetatesalt
Basic Information
CAS
112208-01-2
Multi CAS
Yes
Molecular Formula
C87H159F9N10O19S
Molecular Weight
1852.300000
Exact Mass
1851.135998
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C81H156N10O13S.C2HF3O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85;3-2(4,5)1(6)7/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102);(H,6,7)/t66?,67-,68-,69-,70-,71-,72-;/m0./s1
InChIKey
VUABEPVGXYOKOG-UDFJXRDYSA-N
Synonyms
Pam3CSK4 TFA
MFCD06801383
S-[2,3-bis[(1-oxohexadecyl)oxy]propyl]-N-(1-oxohexadecyl)-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine,trifluoroacetatesalt
Pam3Cys-Ser-Lys-Lys-Lys-Lys-OH, Pam3CSK4 Trifluoroacetate
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
Computed Properties
Structural Parameters
Heavy atom count
126
Fraction Csp3
0.86
Rotatable bonds
78
H-bond acceptors
20
H-bond donors
15
Molar refractivity
468.1
TPSA
500.71
LogP / Solubility
WLOGP
15.02
MLOGP
13.42
XLogP3
15.02
Consensus LogP
14.49
Log S (ESOL)
-15.64
Class (ESOL)
Insoluble
Log S (Ali)
-25.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.53
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.35
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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