CAS RN: 1450655-76-1
CPI-169
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1450655-76-1
- Purity/Analytical Methods: >99.0%
1450655-76-1 / 1-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
Basic Information
CAS
1450655-76-1
Multi CAS
No
Molecular Formula
C27H36N4O5S
Molecular Weight
528.700000
Exact Mass
528.240641
SMILES
CCS(=O)(=O)N1CCC(CC1)C(C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C
InChI
InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)
InChIKey
LHGUZCKPFXXVPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
144.67
TPSA
113.5
LogP / Solubility
WLOGP
3.51
MLOGP
3.13
XLogP3
2.8
Consensus LogP
3.15
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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