CAS RN: 1300031-49-5
I-BET151 (GSK1210151A)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS1300031-49-5
- Purity/Analytical Methods: >99.0%
1300031-49-5 / 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one
Basic Information
CAS
1300031-49-5
Multi CAS
No
Molecular Formula
C23H21N5O3
Molecular Weight
415.400000
Exact Mass
415.164440
SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC
InChI
InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
InChIKey
VUVUVNZRUGEAHB-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
117.43
TPSA
98.83
LogP / Solubility
WLOGP
4.16
MLOGP
3.69
XLogP3
2.7
Consensus LogP
3.52
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
Customers Also Viewed
-
-
4-chloro-7-(3,5-dimethylisoxazol-4-yl)-6-methoxyquinoline-3-carboxamide
- CAS RN: 1300031-57-5
- Product Code: starshine_CAS1300031-57-5
- Purity/Analytical method: >99.0%
-
-
Bromodomain inhibitor-8
- CAS RN: 1300031-70-2
- Product Code: starshine_CAS1300031-70-2
- Purity/Analytical method: >99.0%
-
methyl pyrrolo[1,2-a]pyrazine-3-carboxylate
- CAS RN: 1300034-27-8
- Product Code: SSC-036749
-
![CAS 1300034-27-8 methyl pyrrolo[1,2-a]pyrazine-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1300034-27-8.gif)
