CAS RN: 1123837-84-2
Sitravatinib
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7 package records7 with current stock3 grade groups
- Product code: starshine_CAS1123837-84-2
- Purity/Analytical Methods: >99.0%
1123837-84-2 / 1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Sitravatinib | MGCD516 | MG-516
Basic Information
CAS
1123837-84-2
Multi CAS
No
Molecular Formula
C33H29F2N5O4S
Molecular Weight
629.700000
Exact Mass
629.190832
SMILES
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F
InChI
InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
InChIKey
WLAVZAAODLTUSW-UHFFFAOYSA-N
Synonyms
Sitravatinib
MGCD516
MG-516
MGCD-516
CWG62Q1VTB
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
27
Fraction Csp3
0.21
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
3
Molar refractivity
168.23
TPSA
114.47
LogP / Solubility
WLOGP
6.52
MLOGP
5.79
XLogP3
5.2
Consensus LogP
5.84
Log S (ESOL)
-7.51
Class (ESOL)
Insoluble
Log S (Ali)
-9.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.61
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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![CAS 1123838-02-7 tert-butyl ((6-(7-chlorothieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl)(2-methoxyethyl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1123838-02-7.gif)
