CAS RN: 2377379-39-8
MRGPRX1 agonist 1
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2377379-39-8
- Purity/Analytical Methods: >99.0%
2377379-39-8 / N-[2-(1-aminoisoquinolin-6-yl)oxy-4-methylphenyl]-2-methoxybenzenesulfonamide
Basic Information
CAS
2377379-39-8
Multi CAS
No
Molecular Formula
C23H21N3O4S
Molecular Weight
435.500000
Exact Mass
435.125277
SMILES
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CC=CC=C2OC)OC3=CC4=C(C=C3)C(=NC=C4)N
InChI
InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
InChIKey
BWEJNHRMGZUMNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
121.21
TPSA
103.54
LogP / Solubility
WLOGP
4.73
MLOGP
4.19
XLogP3
4.1
Consensus LogP
4.34
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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