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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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1421823-20-2 / ethyl 6-[4-(5-chloropentanoylamino)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
Basic Information
CAS
1421823-20-2
Multi CAS
No
Molecular Formula
C27H29ClN4O5
Molecular Weight
525.000000
Exact Mass
524.182648
SMILES
CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)NC(=O)CCCCCl)C4=CC=C(C=C4)OC
InChI
InChI=1S/C27H29ClN4O5/c1-3-37-27(35)24-22-15-17-31(19-9-7-18(8-10-19)29-23(33)6-4-5-16-28)26(34)25(22)32(30-24)20-11-13-21(36-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3,(H,29,33)
InChIKey
CQEYGVVPQQVSNL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
1
Molar refractivity
141.1
TPSA
102.76
LogP / Solubility
WLOGP
4.61
MLOGP
4.09
XLogP3
4.2
Consensus LogP
4.3
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
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)
-2.65
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
4.5
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