CAS RN: 1652591-80-4
GSK121 (trifluoroacetate salt)
Product Availability
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS1652591-80-4
- Purity/Analytical Methods: >99.0%
1652591-80-4 / (3-aminopiperidin-1-yl)-[1-methyl-2-(1-methylindol-2-yl)benzimidazol-5-yl]methanone;2,2,2-trifluoroacetic acid
Basic Information
CAS
1652591-80-4
Multi CAS
No
Molecular Formula
C25H26F3N5O3
Molecular Weight
501.500000
Exact Mass
501.198774
SMILES
CN1C2=C(C=C(C=C2)C(=O)N3CCCC(C3)N)N=C1C4=CC5=CC=CC=C5N4C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C23H25N5O.C2HF3O2/c1-26-19-8-4-3-6-15(19)13-21(26)22-25-18-12-16(9-10-20(18)27(22)2)23(29)28-11-5-7-17(24)14-28;3-2(4,5)1(6)7/h3-4,6,8-10,12-13,17H,5,7,11,14,24H2,1-2H3;(H,6,7)
InChIKey
CUCLWQZRCAQPJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
129.43
TPSA
106.38
LogP / Solubility
WLOGP
3.93
MLOGP
3.49
XLogP3
3.93
Consensus LogP
3.78
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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