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CAS 1554458-53-5 BAY-1217389 molecular structure lightbox
CAS RN: 1554458-53-5

BAY-1217389

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  • Product code: starshine_CAS1554458-53-5
  • Purity/Analytical Methods: >99.0%
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1554458-53-5 / N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

Standard CAS: 1554458-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1554458-53-5
Multi CAS
No
Molecular Formula
C27H24F5N5O3
Molecular Weight
561.500000
Exact Mass
561.179930
SMILES
CC1=C(C=CC(=C1)C2=CN=C3N2N=C(C=C3NCCC(F)(F)F)OC4=C(C(=C(C=C4)OC)F)F)C(=O)NC5CC5
InChI
InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
InChIKey
WNEILUNVMHVMPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.3
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
135.79
TPSA
89.78

LogP / Solubility

WLOGP
6.04
MLOGP
5.36
XLogP3
5.7
Consensus LogP
5.7
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
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)
-1.86

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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