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CAS 1191044-58-2 GSK1059865 molecular structure lightbox
CAS RN: 1191044-58-2

GSK1059865

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  • Product code: starshine_CAS1191044-58-2
  • Purity/Analytical Methods: >99.0%
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1191044-58-2 / [(2S,5S)-2-[[(5-bromo-2-pyridinyl)amino]methyl]-5-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone

GSK1059865 | [(2S,5S)-2-[[(5-bromopyridin-2-yl)amino]methyl]-5-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone | GSK-1059865

Standard CAS: 1191044-58-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1191044-58-2
Multi CAS
Yes
Molecular Formula
C20H23BrFN3O2
Molecular Weight
436.300000
Exact Mass
435.095770
SMILES
C[C@H]1CC[C@H](N(C1)C(=O)C2=C(C(=CC=C2)F)OC)CNC3=NC=C(C=C3)Br
InChI
InChI=1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1
InChIKey
TWCRHJLMMAYSTE-ZFWWWQNUSA-N
Synonyms
GSK1059865 [(2S,5S)-2-[[(5-bromopyridin-2-yl)amino]methyl]-5-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone GSK-1059865 ((2S,5S)-2-(((5-bromopyridin-2-yl)amino)methyl)-5-methylpiperidin-1-yl)-(3-fluoro-2-methoxyphenyl)methanone RefChem:922528

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.6
TPSA
54.46

LogP / Solubility

WLOGP
4.34
MLOGP
3.85
XLogP3
4.4
Consensus LogP
4.2
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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