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CAS 1448316-08-2 “BAY-826(BAY826)” molecular structure lightbox
CAS RN: 1448316-08-2

“BAY-826(BAY826)”

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  • Product code: starshine_CAS1448316-08-2
  • Purity/Analytical Methods: >99.0%
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1448316-08-2 / 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-lambda6-sulfanyl)benzamide

Standard CAS: 1448316-08-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448316-08-2
Multi CAS
No
Molecular Formula
C26H19F5N6OS
Molecular Weight
558.500000
Exact Mass
558.126121
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2)C#N)S(F)(F)(F)(F)F)N3C=CN4C3=CC(=N4)C5=CN=CC=C5)C
InChI
InChI=1S/C26H19F5N6OS/c1-16-8-17(2)24(36-6-7-37-25(36)13-23(35-37)19-4-3-5-33-15-19)12-22(16)34-26(38)20-9-18(14-32)10-21(11-20)39(27,28,29,30)31/h3-13,15H,1-2H3,(H,34,38)
InChIKey
MPASHPJAIUOWCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
26
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
137.73
TPSA
88.01

LogP / Solubility

WLOGP
7.59
MLOGP
6.72
XLogP3
6.9
Consensus LogP
7.07
Log S (ESOL)
-8.24
Class (ESOL)
Insoluble
Log S (Ali)
-9.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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