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CAS 1029712-80-8 Capmatinib molecular structure lightbox
CAS RN: 1029712-80-8

Capmatinib

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  • Product code: starshine_CAS1029712-80-8
  • Purity/Analytical Methods: >99.0%
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1029712-80-8 / 2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide

capmatinib | INCB28060 | INC-280

Standard CAS: 1029712-80-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1029712-80-8
Multi CAS
No
Molecular Formula
C23H17FN6O
Molecular Weight
412.400000
Exact Mass
412.144787
SMILES
CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F
InChI
InChI=1S/C23H17FN6O/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)
InChIKey
LIOLIMKSCNQPLV-UHFFFAOYSA-N
Synonyms
capmatinib INCB28060 INC-280 2-fluoro-N-methyl-4-(7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl)benzamide INCB-28060

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
25
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
114.12
TPSA
85.07

LogP / Solubility

WLOGP
3.43
MLOGP
3.04
XLogP3
2.9
Consensus LogP
3.12
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H360 (25%): May damage fertility or the unborn child [Danger Reproductive toxicity] H360D (75%): May damage the unborn child [Danger Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P264, P270, P273, P280, P301+P316, P318, P319, P321, P330, P391, P405, and P501

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