CAS RN: 1239908-20-3
Ixazomib citrate
Product Availability
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5 package records5 with current stock1 grade group
- Product code: LINI897459
1239908-20-3 / 2-[4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
Basic Information
CAS
1239908-20-3
Multi CAS
No
Molecular Formula
C20H23BCl2N2O9
Molecular Weight
517.100000
Exact Mass
516.087366
SMILES
B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-19(32)20(34-21,7-16(27)28)8-17(29)30)25-15(26)9-24-18(31)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,31)(H,25,26)(H,27,28)(H,29,30)/t14-/m0/s1
InChIKey
MBOMYENWWXQSNW-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
4
Molar refractivity
120.35
TPSA
168.33
LogP / Solubility
WLOGP
1.54
MLOGP
1.4
XLogP3
1.54
Consensus LogP
1.49
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.78
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
3
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