![CAS 1449413-05-1 lithium 3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-ide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1449413-05-1(2).gif)
CAS RN: 1449413-05-1
lithium 3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-ide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260408 | 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1449413-05-1
- Purity/Analytical Methods: >99.0%
1449413-05-1 / lithium 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-id-3-yl]ethane-1,2-dione
Basic Information
CAS
1449413-05-1
Multi CAS
No
Molecular Formula
C24H22LiN7O4
Molecular Weight
479.400000
Exact Mass
479.189331
SMILES
[Li+].CC1=NN(C=N1)C2=NC=C(C3=C2[N-]C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC
InChI
InChI=1S/C24H23N7O4.Li/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16;/h3-7,12-14H,8-11H2,1-2H3,(H,25,26,32);/q;+1/p-1
InChIKey
WKFLNWYUJVFROC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
124.53
TPSA
124.62
LogP / Solubility
WLOGP
-1.74
MLOGP
-1.5
XLogP3
-1.74
Consensus LogP
-1.66
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Corrosive
Health Hazard
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264+P265, P280, P305+P354+P338, P317, P318, P319, P405, and P501
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