CAS RN: 1865733-40-9
Capmatinib hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1865733-40-9
- Purity/Analytical Methods: >99.0%
1865733-40-9 / 2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide;hydrate;dihydrochloride
Basic Information
CAS
1865733-40-9
Multi CAS
No
Molecular Formula
C23H21Cl2FN6O2
Molecular Weight
503.400000
Exact Mass
502.108708
SMILES
CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F.O.Cl.Cl
InChI
InChI=1S/C23H17FN6O.2ClH.H2O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20;;;/h2-9,11-13H,10H2,1H3,(H,25,31);2*1H;1H2
InChIKey
COWBUPJEEDYWKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
25
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
132.23
TPSA
116.57
LogP / Solubility
WLOGP
3.45
MLOGP
3.07
XLogP3
3.45
Consensus LogP
3.32
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H290 (50%): May be corrosive to metals [Warning Corrosive to Metals]
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P234, P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P363, P390, P391, P405, P406, and P501
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