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CAS 2031177-48-5 ZM223 molecular structure lightbox
CAS RN: 2031177-48-5

ZM223

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  • Product code: starshine_CAS2031177-48-5
  • Purity/Analytical Methods: >99.0%
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2031177-48-5 / N-[6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1,3-benzothiazol-2-yl]-4-(trifluoromethyl)benzamide

Standard CAS: 2031177-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2031177-48-5
Multi CAS
No
Molecular Formula
C23H17F3N4O2S2
Molecular Weight
502.500000
Exact Mass
502.074503
SMILES
C1=CC(=CC=C1C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)CSC4=CC=C(C=C4)N)C(F)(F)F
InChI
InChI=1S/C23H17F3N4O2S2/c24-23(25,26)14-3-1-13(2-4-14)21(32)30-22-29-18-10-7-16(11-19(18)34-22)28-20(31)12-33-17-8-5-15(27)6-9-17/h1-11H,12,27H2,(H,28,31)(H,29,30,32)
InChIKey
XPPKZMFJCSEUSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
129.23
TPSA
97.11

LogP / Solubility

WLOGP
5.88
MLOGP
5.21
XLogP3
5.2
Consensus LogP
5.43
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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