CAS RN: 1549811-53-1
GSK199 (hydrochloride)
Product Availability
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7 package records5 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251202 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1549811-53-1
- Purity/Analytical Methods: >99.0%
1549811-53-1 / [(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
Basic Information
CAS
1549811-53-1
Multi CAS
No
Molecular Formula
C24H29ClN6O2
Molecular Weight
469.000000
Exact Mass
468.204052
SMILES
CCN1C(=CC2=C1N=CC=C2)C3=NC4=C(N3C)C(=CC(=C4)C(=O)N5CCC[C@H](C5)N)OC.Cl
InChI
InChI=1S/C24H28N6O2.ClH/c1-4-30-19(12-15-7-5-9-26-22(15)30)23-27-18-11-16(13-20(32-3)21(18)28(23)2)24(31)29-10-6-8-17(25)14-29;/h5,7,9,11-13,17H,4,6,8,10,14,25H2,1-3H3;1H/t17-;/m1./s1
InChIKey
KRGMIOKDGHBYQE-UNTBIKODSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
132.03
TPSA
91.2
LogP / Solubility
WLOGP
3.6
MLOGP
3.2
XLogP3
3.6
Consensus LogP
3.47
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.18
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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