CAS RN: 2244904-69-4
(S)-BAY-293
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS2244904-69-4
- Purity/Analytical Methods: >99.0%
2244904-69-4 / 6,7-dimethoxy-2-methyl-N-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
Basic Information
CAS
2244904-69-4
Multi CAS
No
Molecular Formula
C25H28N4O2S
Molecular Weight
448.600000
Exact Mass
448.193297
SMILES
CC1=NC2=CC(=C(C=C2C(=N1)NC(C)C3=CC(=CS3)C4=CC=CC=C4CNC)OC)OC
InChI
InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m0/s1
InChIKey
WEGLOYDTDILXDA-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
131.94
TPSA
68.3
LogP / Solubility
WLOGP
5.58
MLOGP
4.94
XLogP3
4.8
Consensus LogP
5.11
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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