![CAS 1033805-28-5 (2S)-2-aMino-3-[4-[2-aMino-6-[(1R)-1-[4-chloro-2-(3-Methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyriMidin-4-yl]phenyl]propanoic acid, Telotristat molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1033805-28-5.gif)
CAS RN: 1033805-28-5
(2S)-2-aMino-3-[4-[2-aMino-6-[(1R)-1-[4-chloro-2-(3-Methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyriMidin-4-yl]phenyl]propanoic acid, Telotristat
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250208 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1033805-28-5
- Purity/Analytical Methods: >99.0%
1033805-28-5 / (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
(S)-2-amino-3-[4-(2-amino-6-{1-[4-chloro-2-(3-methyl-pyrazol-1-yl)-phenyl]-2,2,2-trifluoro-ethoxy}-pyrimidin-4-yl)-phenyl]-propionic acid | SCHEMBL611624
Basic Information
CAS
1033805-28-5
Multi CAS
Yes
Molecular Formula
C25H22ClF3N6O3
Molecular Weight
546.900000
Exact Mass
546.139401
SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N
InChI
InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22+/m0/s1
InChIKey
NCLGDOBQAWBXRA-PGRDOPGGSA-N
Synonyms
(S)-2-amino-3-[4-(2-amino-6-{1-[4-chloro-2-(3-methyl-pyrazol-1-yl)-phenyl]-2,2,2-trifluoro-ethoxy}-pyrimidin-4-yl)-phenyl]-propionic acid
SCHEMBL611624
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
133.93
TPSA
142.17
LogP / Solubility
WLOGP
4.51
MLOGP
4.01
XLogP3
2.1
Consensus LogP
3.54
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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