CAS RN: 1206801-37-7
LY 2801653 dihydrochloride
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1206801-37-7
- Purity/Analytical Methods: >99.0%
1206801-37-7 / N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide;dihydrochloride
Merestinib dihydrochloride | LY2801653 dihydrochloride | LY 2801653 dihydrochloride
Basic Information
CAS
1206801-37-7
Multi CAS
Yes
Molecular Formula
C30H24Cl2F2N6O3
Molecular Weight
625.400000
Exact Mass
624.125500
SMILES
CC1=CC=C(C(=O)N1C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C=C5C(=C4)C=NN5C)C6=CNN=C6)F.Cl.Cl
InChI
InChI=1S/C30H22F2N6O3.2ClH/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19;;/h3-16H,1-2H3,(H,33,34)(H,36,39);2*1H
InChIKey
NNYNNMGUBHQQLZ-UHFFFAOYSA-N
Synonyms
Merestinib dihydrochloride
LY2801653 dihydrochloride
LY 2801653 dihydrochloride
LY2801653 (dihydrochloride)
33F79TLF60
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
32
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
163.95
TPSA
106.83
LogP / Solubility
WLOGP
6.59
MLOGP
5.85
XLogP3
6.59
Consensus LogP
6.34
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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