CAS RN: 1273579-40-0
ROCK-II inhibitor
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1273579-40-0
- Purity/Analytical Methods: >99.0%
1273579-40-0 / (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
Basic Information
CAS
1273579-40-0
Multi CAS
No
Molecular Formula
C24H28N4O4
Molecular Weight
436.500000
Exact Mass
436.211055
SMILES
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)[C@H]3CC4=C(C=CC(=C4)OC)OC3
InChI
InChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
InChIKey
ROFMCPHQNWGXGE-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
122.39
TPSA
88.71
LogP / Solubility
WLOGP
3.22
MLOGP
2.86
XLogP3
2.7
Consensus LogP
2.93
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
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)
-3.1
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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