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CAS 149556-49-0 2-Hydroxy-5-[2-[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]ethynyl]benzoic acid molecular structure lightbox
CAS RN: 149556-49-0

2-Hydroxy-5-[2-[4-[(3-methylpyridin-2-yl)sulfamoyl]phenyl]ethynyl]benzoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINH905512
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149556-49-0 / 2-hydroxy-5-[2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethynyl]benzoic acid

Standard CAS: 149556-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149556-49-0
Multi CAS
No
Molecular Formula
C21H16N2O5S
Molecular Weight
408.400000
Exact Mass
408.077993
SMILES
CC1=C(N=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#CC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)
InChIKey
WJLQPSZXCOYTHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
107.27
TPSA
116.59

LogP / Solubility

WLOGP
2.99
MLOGP
2.66
XLogP3
3.8
Consensus LogP
3.15
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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