CAS RN: 1235449-52-1
PI3Kα inhibitor 1
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250708 | 5mg / 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1235449-52-1
- Purity/Analytical Methods: >99.0%
1235449-52-1 / N-hydroxy-2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
Basic Information
CAS
1235449-52-1
Multi CAS
No
Molecular Formula
C23H25N9O3S
Molecular Weight
507.600000
Exact Mass
507.180107
SMILES
CNC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)CN(C)C5=NC=C(C=N5)C(=O)NO
InChI
InChI=1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)
InChIKey
TWJZFXHSPBBPNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
3
Molar refractivity
136.62
TPSA
141.52
LogP / Solubility
WLOGP
2.18
MLOGP
1.95
XLogP3
1.4
Consensus LogP
1.84
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.27
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
5
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