Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2206825-87-6 / 5-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]pentanoic acid
Basic Information
CAS
2206825-87-6
Multi CAS
No
Molecular Formula
C25H27N5O5
Molecular Weight
477.500000
Exact Mass
477.201219
SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)NCCCCC(=O)O)C(=N2)C(=O)N
InChI
InChI=1S/C25H27N5O5/c1-35-19-11-9-18(10-12-19)30-23-20(22(28-30)24(26)33)13-15-29(25(23)34)17-7-5-16(6-8-17)27-14-3-2-4-21(31)32/h5-12,27H,2-4,13-15H2,1H3,(H2,26,33)(H,31,32)
InChIKey
JYXZVSMVCZWUPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
17
Fraction Csp3
0.28
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
130.43
TPSA
139.78
LogP / Solubility
WLOGP
2.85
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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