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CAS 1394854-52-4 GSK J2 molecular structure lightbox
CAS RN: 1394854-52-4

GSK J2

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  • Product code: starshine_CAS1394854-52-4
  • Purity/Analytical Methods: >99.0%
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1394854-52-4 / 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid

Standard CAS: 1394854-52-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394854-52-4
Multi CAS
No
Molecular Formula
C22H23N5O2
Molecular Weight
389.400000
Exact Mass
389.185175
SMILES
C1CN(CCC2=CC=CC=C21)C3=NC(=NC(=C3)NCCC(=O)O)C4=CN=CC=C4
InChI
InChI=1S/C22H23N5O2/c28-21(29)7-11-24-19-14-20(26-22(25-19)18-6-3-10-23-15-18)27-12-8-16-4-1-2-5-17(16)9-13-27/h1-6,10,14-15H,7-9,11-13H2,(H,28,29)(H,24,25,26)
InChIKey
LJIFOCRGDDQFJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.07
TPSA
91.24

LogP / Solubility

WLOGP
3.03
MLOGP
2.69
XLogP3
3.6
Consensus LogP
3.11
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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