CAS RN: 1186648-22-5
MK-2 Inhibitor III
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1186648-22-5
- Purity/Analytical Methods: >99.0%
1186648-22-5 / 2-(2-quinolin-3-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydrate
MK-2 Inhibitor III | MK2-IN-3 hydrate | 2-(2-(Quinolin-3-yl)pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one hydrate
Basic Information
CAS
1186648-22-5
Multi CAS
No
Molecular Formula
C21H18N4O2
Molecular Weight
358.400000
Exact Mass
358.142976
SMILES
C1CNC(=O)C2=C1NC(=C2)C3=CC(=NC=C3)C4=CC5=CC=CC=C5N=C4.O
InChI
InChI=1S/C21H16N4O.H2O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15;/h1-5,7,9-12,25H,6,8H2,(H,23,26);1H2
InChIKey
NIKCVKMHGQQSRN-UHFFFAOYSA-N
Synonyms
MK-2 Inhibitor III
MK2-IN-3 hydrate
2-(2-(Quinolin-3-yl)pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one hydrate
MK2-IN-3 (hydrate)
2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydrate
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
104.41
TPSA
102.17
LogP / Solubility
WLOGP
2.75
MLOGP
2.44
XLogP3
2.75
Consensus LogP
2.65
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 1186658-27-4 7-Bromo-1-methyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1186658-27-4.gif)
