CAS RN: 2444713-88-4
CARBOXYPYRIDOSTATIN TRIFLUOROACETATE SALT
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.20260219 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2444713-88-4
- Purity/Analytical Methods: >99.0%
2444713-88-4 / 3-[4-[[2,6-bis[[4-(2-aminoethoxy)quinolin-2-yl]carbamoyl]-4-pyridinyl]oxymethyl]triazol-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
2444713-88-4
Multi CAS
No
Molecular Formula
C37H35F3N10O9
Molecular Weight
820.700000
Exact Mass
820.254057
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)NC(=O)C3=CC(=CC(=N3)C(=O)NC4=NC5=CC=CC=C5C(=C4)OCCN)OCC6=CN(N=N6)CCC(=O)O)OCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C35H34N10O7.C2HF3O2/c36-10-13-50-29-17-31(39-25-7-3-1-5-23(25)29)41-34(48)27-15-22(52-20-21-19-45(44-43-21)12-9-33(46)47)16-28(38-27)35(49)42-32-18-30(51-14-11-37)24-6-2-4-8-26(24)40-32;3-2(4,5)1(6)7/h1-8,15-19H,9-14,20,36-37H2,(H,46,47)(H,39,41,48)(H,40,42,49);(H,6,7)
InChIKey
WTHDBHUUPVHFQX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
31
Fraction Csp3
0.22
Rotatable bonds
16
H-bond acceptors
15
H-bond donors
6
Molar refractivity
203.03
TPSA
281.91
LogP / Solubility
WLOGP
3.64
MLOGP
3.27
XLogP3
3.64
Consensus LogP
3.52
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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