CAS RN: 2234285-81-3
IDH1 Inhibitor 1
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.20250417 | 5mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2234285-81-3
- Purity/Analytical Methods: >99.0%
2234285-81-3 / (4R)-4-(fluoromethyl)-3-[2-[[(1S)-1-[1-[4-(trifluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
Basic Information
CAS
2234285-81-3
Multi CAS
No
Molecular Formula
C20H18F4N6O2
Molecular Weight
450.400000
Exact Mass
450.142736
SMILES
C[C@@H](C1=CN(C=N1)C2=CC=C(C=C2)C(F)(F)F)NC3=NC=CC(=N3)N4[C@H](COC4=O)CF
InChI
InChI=1S/C20H18F4N6O2/c1-12(16-9-29(11-26-16)14-4-2-13(3-5-14)20(22,23)24)27-18-25-7-6-17(28-18)30-15(8-21)10-32-19(30)31/h2-7,9,11-12,15H,8,10H2,1H3,(H,25,27,28)/t12-,15-/m0/s1
InChIKey
ULTZLMKTFYRMFK-WFASDCNBSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
106.23
TPSA
85.17
LogP / Solubility
WLOGP
4.15
MLOGP
3.68
XLogP3
3.4
Consensus LogP
3.74
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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