CAS RN: 728033-96-3

OSI-930

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  • Product code: starshine_CAS728033-96-3
  • Purity/Analytical Methods: >99.0%
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728033-96-3 / 3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide

Standard CAS: 728033-96-3 Multi CAS: Yes

Basic Information

CAS
728033-96-3
Multi CAS
Yes
Molecular Formula
C22F3H16N3O2S
Molecular Weight
443.400000
Exact Mass
443.091532
InChI
InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
InChIKey
FGTCROZDHDSNIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
114.47
TPSA
63.25

LogP / Solubility

WLOGP
6.06
MLOGP
5.36
XLogP3
6.2
Consensus LogP
5.87
Log S (ESOL)
-6.51
Class (ESOL)
Insoluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

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

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