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CAS 1016456-76-0 EZ-482 molecular structure lightbox
CAS RN: 1016456-76-0

EZ-482

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1016456-76-0 / N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-(5-(N-(3-Chlorophenyl)sulfamoyl)-2-hydroxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | RefChem:828018 | 851-172-6

Standard CAS: 1016456-76-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1016456-76-0
Multi CAS
No
Molecular Formula
C23H19ClN4O5S
Molecular Weight
498.900000
Exact Mass
498.076469
SMILES
CN1C(=O)C2=CC=CC=C2C(=N1)CC(=O)NC3=C(C=CC(=C3)S(=O)(=O)NC4=CC(=CC=C4)Cl)O
InChI
InChI=1S/C23H19ClN4O5S/c1-28-23(31)18-8-3-2-7-17(18)19(26-28)13-22(30)25-20-12-16(9-10-21(20)29)34(32,33)27-15-6-4-5-14(24)11-15/h2-12,27,29H,13H2,1H3,(H,25,30)
InChIKey
CLWDCBBEVQRZLY-UHFFFAOYSA-N
Synonyms
N-(5-(N-(3-Chlorophenyl)sulfamoyl)-2-hydroxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide RefChem:828018 851-172-6 EZ-482 N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
129.69
TPSA
130.39

LogP / Solubility

WLOGP
3.27
MLOGP
2.92
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
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)
-3.44

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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