CAS RN: 2109704-99-4
Belumosudil/KD-025
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2109704-99-4
- Purity/Analytical Methods: >99.0%
2109704-99-4 / 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid
Basic Information
CAS
2109704-99-4
Multi CAS
No
Molecular Formula
C27H28N6O5S
Molecular Weight
548.600000
Exact Mass
548.184189
SMILES
CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC=C3C(=N2)C=CC=C3NC4=CC5=C(C=C4)NN=C5.CS(=O)(=O)O
InChI
InChI=1S/C26H24N6O2.CH4O3S/c1-16(2)29-25(33)15-34-20-6-3-5-17(12-20)26-27-14-21-23(7-4-8-24(21)31-26)30-19-9-10-22-18(11-19)13-28-32-22;1-5(2,3)4/h3-14,16,30H,15H2,1-2H3,(H,28,32)(H,29,33);1H3,(H,2,3,4)
InChIKey
BGNMZPDNJWWQCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
25
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
4
Molar refractivity
150.6
TPSA
159.19
LogP / Solubility
WLOGP
4.32
MLOGP
3.85
XLogP3
4.32
Consensus LogP
4.16
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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