CAS RN: 1247000-76-5
CFI-400437
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-028818
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1247000-76-5 / 5-methoxy-3-[[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]indazol-6-ylidene]methyl]-1H-indol-2-ol;dihydrochloride
Basic Information
CAS
1247000-76-5
Multi CAS
No
Molecular Formula
C29H30Cl2N6O2
Molecular Weight
565.500000
Exact Mass
564.180730
SMILES
CN1CCN(CC1)C2=NC=C(C=C2)/C=C/C3=C4C=CC(=CC5=C(NC6=C5C=C(C=C6)OC)O)C=C4N=N3.Cl.Cl
InChI
InChI=1S/C29H28N6O2.2ClH/c1-34-11-13-35(14-12-34)28-10-5-19(18-30-28)4-8-26-22-7-3-20(16-27(22)33-32-26)15-24-23-17-21(37-2)6-9-25(23)31-29(24)36;;/h3-10,15-18,31,36H,11-14H2,1-2H3;2*1H/b8-4+,20-15?;;
InChIKey
NYCYUHRNBLSJAP-XPDSEMQYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
161.18
TPSA
89.34
LogP / Solubility
WLOGP
4.62
MLOGP
4.11
XLogP3
4.62
Consensus LogP
4.45
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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