CAS RN: 1228078-65-6
PAR-4 Agonist Peptide, amide TFA
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260419 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1228078-65-6
- Purity/Analytical Methods: >99.0%
1228078-65-6 / (2S)-N-[2-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
1228078-65-6
Multi CAS
No
Molecular Formula
C36H49F3N8O9
Molecular Weight
794.800000
Exact Mass
794.357460
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C34H48N8O7.C2HF3O2/c1-21(36)31(46)41-27(19-23-12-14-24(43)15-13-23)34(49)42-17-7-11-28(42)33(48)38-20-29(44)39-25(10-5-6-16-35)32(47)40-26(30(37)45)18-22-8-3-2-4-9-22;3-2(4,5)1(6)7/h2-4,8-9,12-15,21,25-28,43H,5-7,10-11,16-20,35-36H2,1H3,(H2,37,45)(H,38,48)(H,39,44)(H,40,47)(H,41,46);(H,6,7)/t21-,25-,26-,27-,28-;/m0./s1
InChIKey
BGPJLFVICWHITH-HKJXYENISA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
9
Molar refractivity
194.93
TPSA
289.37
LogP / Solubility
WLOGP
-0.67
MLOGP
-0.51
XLogP3
-0.67
Consensus LogP
-0.62
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
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)
-8.04
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
6.5
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