CAS RN: 1429624-84-9

PI4KIIIbeta-IN-9

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  • Product code: starshine_CAS1429624-84-9
  • Purity/Analytical Methods: >99.0%
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1429624-84-9 / N-[5-[3-[(4-hydroxyphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide

Standard CAS: 1429624-84-9 Multi CAS: No

Basic Information

CAS
1429624-84-9
Multi CAS
No
Molecular Formula
C23H25N3O5S2
Molecular Weight
487.600000
Exact Mass
487.123563
SMILES
CC1=C(SC(=N1)NC(=O)C2CCCC2)C3=CC(=C(C=C3)OC)S(=O)(=O)NC4=CC=C(C=C4)O
InChI
InChI=1S/C23H25N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27H,3-6H2,1-2H3,(H,24,25,28)
InChIKey
KAXNDTMKFONXJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
128.34
TPSA
117.62

LogP / Solubility

WLOGP
4.76
MLOGP
4.23
XLogP3
4.2
Consensus LogP
4.4
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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