CAS RN: 1010411-21-8
GSK369796
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: SSC-001895
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 | Hong Kong | Inquiry |
1010411-21-8 / 2-[(tert-butylamino)methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol;dihydrochloride
gsk369796 dihydrochloride | GSK369796 2HCl | AKOS015994550
Basic Information
CAS
1010411-21-8
Multi CAS
Yes
Molecular Formula
C20H24Cl3N3O
Molecular Weight
428.800000
Exact Mass
427.098495
SMILES
CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O.Cl.Cl
InChI
InChI=1S/C20H22ClN3O.2ClH/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18;;/h4-11,23,25H,12H2,1-3H3,(H,22,24);2*1H
InChIKey
UDVALKJFXQVZSI-UHFFFAOYSA-N
Synonyms
gsk369796 dihydrochloride
GSK369796 2HCl
AKOS015994550
DE-0055
2-((tert-Butylamino)methyl)-5-((7-chloroquinolin-4-yl)amino)phenol dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
119.23
TPSA
57.18
LogP / Solubility
WLOGP
6.07
MLOGP
5.37
XLogP3
6.07
Consensus LogP
5.84
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
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)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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