CAS RN: 1373423-53-0
GSK J4 HCl
Product Availability
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7 package records7 with current stock3 grade groups
- Product code: starshine_CAS1373423-53-0
- Purity/Analytical Methods: >99.0%
1373423-53-0 / ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
Basic Information
CAS
1373423-53-0
Multi CAS
No
Molecular Formula
C24H27N5O2
Molecular Weight
417.500000
Exact Mass
417.216475
SMILES
CCOC(=O)CCNC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCC4=CC=CC=C4CC3
InChI
InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
InChIKey
WBKCKEHGXNWYMO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.07
TPSA
80.24
LogP / Solubility
WLOGP
3.51
MLOGP
3.11
XLogP3
4.3
Consensus LogP
3.64
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
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)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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