CAS RN: 1801873-49-3
OICR-0547
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250404 | 2mg | Out of stock | Inquiry |
- Product code: starshine_CAS1801873-49-3
- Purity/Analytical Methods: >99.0%
1801873-49-3 / N-[2-morpholin-4-yl-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
Basic Information
CAS
1801873-49-3
Multi CAS
No
Molecular Formula
C28H29F3N4O4
Molecular Weight
542.500000
Exact Mass
542.214090
SMILES
C1COCCN1CC2=CC(=CC=C2)C3=CC(=C(C=C3)N4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F
InChI
InChI=1S/C28H29F3N4O4/c29-28(30,31)23-16-26(36)32-17-22(23)27(37)33-24-15-21(4-5-25(24)35-8-12-39-13-9-35)20-3-1-2-19(14-20)18-34-6-10-38-11-7-34/h1-5,14-17H,6-13,18H2,(H,32,36)(H,33,37)
InChIKey
RFHOOFYUTGZPFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
141.02
TPSA
86.9
LogP / Solubility
WLOGP
3.98
MLOGP
3.55
XLogP3
2
Consensus LogP
3.18
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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