CAS RN: 1817791-73-3
NTRC 00660
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260404 | 2mg | Out of stock | Inquiry |
- Product code: starshine_CAS1817791-73-3
- Purity/Analytical Methods: >99.0%
1817791-73-3 / N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Basic Information
CAS
1817791-73-3
Multi CAS
No
Molecular Formula
C33H39N7O2
Molecular Weight
565.700000
Exact Mass
565.316524
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)C2=C3CCC4=CN=C(N=C4N3C=C2)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC
InChI
InChI=1S/C33H39N7O2/c1-5-22-8-7-9-23(6-2)30(22)36-32(41)26-14-15-40-28(26)13-10-24-21-34-33(37-31(24)40)35-27-12-11-25(20-29(27)42-4)39-18-16-38(3)17-19-39/h7-9,11-12,14-15,20-21H,5-6,10,13,16-19H2,1-4H3,(H,36,41)(H,34,35,37)
InChIKey
HGEIUFJVGHMGRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
23
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
167.9
TPSA
87.55
LogP / Solubility
WLOGP
5.25
MLOGP
4.66
XLogP3
5.5
Consensus LogP
5.14
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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