CAS RN: 2271413-06-8
HDACs/mTOR 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.20260118 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2271413-06-8
- Purity/Analytical Methods: >99.0%
2271413-06-8 / (2R)-N-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2-methylmorpholine-4-carboxamide
Basic Information
CAS
2271413-06-8
Multi CAS
No
Molecular Formula
C28H38N8O5
Molecular Weight
566.700000
Exact Mass
566.296516
SMILES
C[C@@H]1CN(CCO1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(C=NN4CCCCCCC(=O)NO)C(=N3)N5CCOCC5
InChI
InChI=1S/C28H38N8O5/c1-20-19-35(14-17-41-20)28(38)30-22-9-7-21(8-10-22)25-31-26(34-12-15-40-16-13-34)23-18-29-36(27(23)32-25)11-5-3-2-4-6-24(37)33-39/h7-10,18,20,39H,2-6,11-17,19H2,1H3,(H,30,38)(H,33,37)/t20-/m1/s1
InChIKey
YPXRCUVTZDXVHY-HXUWFJFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
15
Fraction Csp3
0.54
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
3
Molar refractivity
152.81
TPSA
146.97
LogP / Solubility
WLOGP
3.04
MLOGP
2.72
XLogP3
1.5
Consensus LogP
2.42
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
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)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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