CAS RN: 1116235-97-2
GSK1838705A
Product Availability
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6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251023 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1116235-97-2
- Purity/Analytical Methods: >99.0%
1116235-97-2 / 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
GSK1838705 | 2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide | 2-[[2-[[1-[2-(Dimethylamino)acetyl]-2,3-dihydro-5-methoxy-1H-indol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
Basic Information
CAS
1116235-97-2
Multi CAS
Yes
Molecular Formula
C27H29FN8O3
Molecular Weight
532.600000
Exact Mass
532.234665
SMILES
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5CCN(C5=C4)C(=O)CN(C)C)OC
InChI
InChI=1S/C27H29FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-8,10,12-13H,9,11,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
InChIKey
HZTYDQRUAWIZRE-UHFFFAOYSA-N
Synonyms
GSK1838705
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
2-[[2-[[1-[2-(Dimethylamino)acetyl]-2,3-dihydro-5-methoxy-1H-indol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
2-[[2-[[1-[(Dimethylamino)ethanoyl]-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
MFCD19443644
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
147.85
TPSA
127.51
LogP / Solubility
WLOGP
3.4
MLOGP
3.03
XLogP3
3.8
Consensus LogP
3.41
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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