CAS RN: 2247894-32-0
AAK1 inhibitor 1
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2247894-32-0
- Purity/Analytical Methods: >99.0%
2247894-32-0 / N-[6-[3-(diethylsulfamoylamino)phenyl]-1H-indazol-3-yl]cyclopropanecarboxamide
Basic Information
CAS
2247894-32-0
Multi CAS
No
Molecular Formula
C21H25N5O3S
Molecular Weight
427.500000
Exact Mass
427.167811
SMILES
CCN(CC)S(=O)(=O)NC1=CC=CC(=C1)C2=CC3=C(C=C2)C(=NN3)NC(=O)C4CC4
InChI
InChI=1S/C21H25N5O3S/c1-3-26(4-2)30(28,29)25-17-7-5-6-15(12-17)16-10-11-18-19(13-16)23-24-20(18)22-21(27)14-8-9-14/h5-7,10-14,25H,3-4,8-9H2,1-2H3,(H2,22,23,24,27)
InChIKey
UCBIQZUJJSVQHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
118.35
TPSA
107.19
LogP / Solubility
WLOGP
3.58
MLOGP
3.17
XLogP3
2.8
Consensus LogP
3.18
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 2247996-19-4 4,4′-(1,5-dihydrobenzo[1,2-d:4,5-d’]diimidazole-2,6-diyl)dibenzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2247996-19-4.gif)
