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CAS 1007647-73-5 SMURF1 inhibitor A01 molecular structure lightbox
CAS RN: 1007647-73-5

SMURF1 inhibitor A01

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  • Product code: starshine_CAS1007647-73-5
  • Purity/Analytical Methods: >99.0%
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1007647-73-5 / [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone

Smurf1-IN-A01 | SMURF1 inhibitor A01 | (4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone

Standard CAS: 1007647-73-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007647-73-5
Multi CAS
No
Molecular Formula
C22H20ClF3N4O3S
Molecular Weight
512.900000
Exact Mass
512.089674
SMILES
CC1=CC=NN1C2=CC=C(C=C2)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)C(F)(F)F
InChI
InChI=1S/C22H20ClF3N4O3S/c1-15-8-9-27-30(15)17-4-2-16(3-5-17)21(31)28-10-12-29(13-11-28)34(32,33)18-6-7-20(23)19(14-18)22(24,25)26/h2-9,14H,10-13H2,1H3
InChIKey
QFYLTUDRXBNZFQ-UHFFFAOYSA-N
Synonyms
Smurf1-IN-A01 SMURF1 inhibitor A01 (4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone A01 C22H20ClF3N4O3S

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
119.42
TPSA
75.51

LogP / Solubility

WLOGP
4
MLOGP
3.56
XLogP3
3.9
Consensus LogP
3.82
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

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

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