CAS RN: 803712-79-0
Obatoclax mesilate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS803712-79-0
- Purity/Analytical Methods: >99.0%
803712-79-0 / (2Z)-2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid
Basic Information
CAS
803712-79-0
Multi CAS
Yes
Molecular Formula
C21H23N3O4S
Molecular Weight
413.500000
Exact Mass
413.140927
InChI
InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)/b18-17-,19-10-;
InChIKey
ZVAGBRFUYHSUHA-LZOXOEDVSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
113
TPSA
107.54
LogP / Solubility
WLOGP
0.52
MLOGP
0.49
XLogP3
0.52
Consensus LogP
0.51
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 803732-49-2 4-methylbenzo[d]thiazol-2-amine molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
methyl 2-((tert-butoxycarbonyl)amino)-4-chlorothiazole-5-carboxylate(WX191853)
- CAS RN: 804482-36-8
- Product Code: SSC-189282
-
-
-
1-(8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)piperidine
- CAS RN: 804567-14-4
- Product Code: SSC-189288
-
1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)azepane
- CAS RN: 804567-17-7
- Product Code: starshine_CAS804567-17-7
- Purity/Analytical method: >99.0%
![CAS 803732-49-2 4-methylbenzo[d]thiazol-2-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/803732-49-2.gif)
![CAS 804567-14-4 1-(8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)piperidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/804567-14-4.gif)
![CAS 804567-17-7 1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)azepane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/804567-17-7.gif)