![CAS 5580-57-4 3,3′-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-(3-chloro-o-tolyl)benzamide] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5580-57-4.gif)
CAS RN: 5580-57-4
3,3′-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-(3-chloro-o-tolyl)benzamide]
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS5580-57-4
- Purity/Analytical Methods: >99.0%
5580-57-4 / 4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide
Basic Information
CAS
5580-57-4
Multi CAS
Yes
Molecular Formula
C43H35CL5N8O6
Molecular Weight
937.000000
Exact Mass
936.109269
InChI
InChI=1S/C43H35Cl5N8O6/c1-20-16-35(52-43(62)39(24(5)58)56-54-37-18-26(13-15-30(37)47)41(60)50-33-11-7-9-28(45)22(33)3)31(48)19-34(20)51-42(61)38(23(4)57)55-53-36-17-25(12-14-29(36)46)40(59)49-32-10-6-8-27(44)21(32)2/h6-19,38-39H,1-5H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)
InChIKey
PFTIMORLWNOYIQ-UHFFFAOYSA-N
Physical Properties
Physical Description
Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
30
Fraction Csp3
0.16
Rotatable bonds
14
H-bond acceptors
10
H-bond donors
4
Molar refractivity
242.61
TPSA
199.98
LogP / Solubility
WLOGP
11.74
MLOGP
10.42
XLogP3
11.1
Consensus LogP
11.09
Log S (ESOL)
-12.48
Class (ESOL)
Insoluble
Log S (Ali)
-15.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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