CAS RN: 1164500-72-4
ML 145
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1164500-72-4
- Purity/Analytical Methods: >99.0%
1164500-72-4 / 2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
ML 145 | 2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid | ML145
Basic Information
CAS
1164500-72-4
Multi CAS
Yes
Molecular Formula
C24H22N2O5S2
Molecular Weight
482.600000
Exact Mass
482.097014
SMILES
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O
InChI
InChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)/b15-12+,20-13-
InChIKey
COFMYJWNXSFLKQ-QIROLCGISA-N
Synonyms
ML 145
2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
ML145
MLS000575039
CHEMBL1384502
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
133.01
TPSA
106.94
LogP / Solubility
WLOGP
4.66
MLOGP
4.13
XLogP3
5.1
Consensus LogP
4.63
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
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)
-2.36
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
2.5
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