CAS RN: 1049738-54-6
ERK Inhibitor
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS1049738-54-6
- Purity/Analytical Methods: >99.0%
1049738-54-6 / 3-(2-aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
Erk Inhibitor | 3-(2-Aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride | orb1693541
Basic Information
CAS
1049738-54-6
Multi CAS
Yes
Molecular Formula
C14H17ClN2O3S
Molecular Weight
328.800000
Exact Mass
328.064841
SMILES
CCOC1=CC=C(C=C1)C=C2C(=O)N(C(=O)S2)CCN.Cl
InChI
InChI=1S/C14H16N2O3S.ClH/c1-2-19-11-5-3-10(4-6-11)9-12-13(17)16(8-7-15)14(18)20-12;/h3-6,9H,2,7-8,15H2,1H3;1H
InChIKey
PQVLWVGMXJPJLG-UHFFFAOYSA-N
Synonyms
Erk Inhibitor
3-(2-Aminoethyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
orb1693541
SCHEMBL15021964
ULA67579
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.59
TPSA
72.63
LogP / Solubility
WLOGP
2.5
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 1049740-32-0 4′-[3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy]-[1,1′-biphenyl]-4-carbonitrile dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1049740-32-0.gif)
