CAS RN: 2104030-82-0
Brr2 Inhibitor C9
Product Availability
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS2104030-82-0
- Purity/Analytical Methods: >99.0%
2104030-82-0 / 6-benzyl-3-[3-(1,3-thiazol-5-ylmethoxy)phenyl]-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione
Basic Information
CAS
2104030-82-0
Multi CAS
No
Molecular Formula
C24H20N4O3S
Molecular Weight
444.500000
Exact Mass
444.125612
SMILES
C1C2=CN(C(=O)C=C2NC(=O)N1C3=CC(=CC=C3)OCC4=CN=CS4)CC5=CC=CC=C5
InChI
InChI=1S/C24H20N4O3S/c29-23-10-22-18(13-27(23)12-17-5-2-1-3-6-17)14-28(24(30)26-22)19-7-4-8-20(9-19)31-15-21-11-25-16-32-21/h1-11,13,16H,12,14-15H2,(H,26,30)
InChIKey
GAWVULNDIBAUHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
124.34
TPSA
76.46
LogP / Solubility
WLOGP
4.48
MLOGP
3.98
XLogP3
2
Consensus LogP
3.49
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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