CAS RN: 1265965-22-7
S49076
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- Product code: starshine_CAS1265965-22-7
- Purity/Analytical Methods: >99.0%
1265965-22-7 / 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-1,3-thiazolidine-2,4-dione
Basic Information
CAS
1265965-22-7
Multi CAS
No
Molecular Formula
C22H22N4O4S
Molecular Weight
438.500000
Exact Mass
438.136176
SMILES
C1COCCN1CC2=CNC(=C2)/C=C\3/C4=C(C=CC(=C4)CN5C(=O)CSC5=O)NC3=O
InChI
InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)/b18-9-
InChIKey
AREYWCZYVPSHGS-NVMNQCDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
118.24
TPSA
94.74
LogP / Solubility
WLOGP
2.54
MLOGP
2.26
XLogP3
1
Consensus LogP
1.93
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.6
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
3.5
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