CAS RN: 2413716-15-9
TCMDC-135051
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.20251018 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2413716-15-9
- Purity/Analytical Methods: >99.0%
2413716-15-9 / 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoic acid
Basic Information
CAS
2413716-15-9
Multi CAS
No
Molecular Formula
C29H33N3O3
Molecular Weight
471.600000
Exact Mass
471.252192
SMILES
CCN(CC)CC1=CC(=C(C=C1)OC)C2=CC3=C(C=CN=C3N2)C4=CC(=C(C=C4)C(=O)O)C(C)C
InChI
InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChIKey
XKLPRHHLSQBUIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
141.19
TPSA
78.45
LogP / Solubility
WLOGP
6.57
MLOGP
5.81
XLogP3
3.5
Consensus LogP
5.29
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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