CAS RN: 113873-67-9
ASP-LEU-ASP-VAL-PRO-ILE-PRO-GLY-ARG-PHE-ASP-ARG-ARG-VAL-SER-VAL-ALA-ALA-GLU
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250326 | 1mg | In stock | Inquiry |
- Product code: starshine_CAS113873-67-9
- Purity/Analytical Methods: >99.0%
113873-67-9 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]pentanedioic acid
Calcineurin substrate | L-Glutamic acid, L-alpha-aspartyl-L-leucyl-L-alpha-aspartyl-L-valyl-L-prolyl-L-isoleucyl-L-prolylglycyl-L-arginyl-L-phenylalanyl-L-alpha-aspartyl-L-arginyl-L-arginyl-L-valyl-L-seryl-L-valyl-L-alanyl-L-alanyl- | CALCINEURIN SUBSTRATE TRIFLUOROACETATE SALT
Basic Information
CAS
113873-67-9
Multi CAS
Yes
Molecular Formula
C92H150N28O29
Molecular Weight
2112.300000
Exact Mass
2111.112351
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C92H150N28O29/c1-13-47(10)71(118-84(143)62-28-21-35-120(62)87(146)70(46(8)9)117-81(140)59(40-67(129)130)113-78(137)56(36-43(2)3)110-74(133)51(93)38-65(125)126)88(147)119-34-20-27-61(119)83(142)103-41-63(122)106-52(24-17-31-100-90(94)95)75(134)111-57(37-50-22-15-14-16-23-50)79(138)112-58(39-66(127)128)80(139)108-53(25-18-32-101-91(96)97)76(135)107-54(26-19-33-102-92(98)99)77(136)115-69(45(6)7)86(145)114-60(42-121)82(141)116-68(44(4)5)85(144)105-48(11)72(131)104-49(12)73(132)109-55(89(148)149)29-30-64(123)124/h14-16,22-23,43-49,51-62,68-71,121H,13,17-21,24-42,93H2,1-12H3,(H,103,142)(H,104,131)(H,105,144)(H,106,122)(H,107,135)(H,108,139)(H,109,132)(H,110,133)(H,111,134)(H,112,138)(H,113,137)(H,114,145)(H,115,136)(H,116,141)(H,117,140)(H,118,143)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,148,149)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t47-,48-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,68-,69-,70-,71-/m0/s1
InChIKey
CNNRZOUCQVLOST-RBHZDPOXSA-N
Synonyms
Calcineurin substrate
L-Glutamic acid, L-alpha-aspartyl-L-leucyl-L-alpha-aspartyl-L-valyl-L-prolyl-L-isoleucyl-L-prolylglycyl-L-arginyl-L-phenylalanyl-L-alpha-aspartyl-L-arginyl-L-arginyl-L-valyl-L-seryl-L-valyl-L-alanyl-L-alanyl-
CALCINEURIN SUBSTRATE TRIFLUOROACETATE SALT
orb1679622
DTXSID20583284
Computed Properties
Structural Parameters
Heavy atom count
149
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
66
H-bond acceptors
28
H-bond donors
32
Molar refractivity
530.14
TPSA
924.67
LogP / Solubility
WLOGP
-8.82
MLOGP
-7.53
XLogP3
-6.9
Consensus LogP
-7.75
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-10.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.99
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)
-21.87
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
Customers Also Viewed
-
![CAS 113880-81-2 Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro- molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro-
- CAS RN: 113880-81-2
- Product Code: SSC-013858
-
-
-
-
-
![CAS 113880-81-2 Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113880-81-2.gif)
