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ML 786 2HCl

CAT: 0127-BISN0244-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BISN0244-01Size:5 mg
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CAS Number
1237536-18-3
Smiles
Cl.Cl.CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5NC(=O)CCc45)cc3C2
Notes
MAPK/ERK Signalling Pathway

Chemical Information

ML 786 dihydrochloride
CAS Number1237536-18-3
PubChem CID90488999
IUPAC Name3-(2-aminopropan-2-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride
Molecular FormulaC29H31Cl2F3N4O3
Molecular Weight611.5
Topological Polar Surface Area106
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity899
SMILES
CC(C)(C1=CC(=CC(=C1)C(=O)N[C@@H]2CCC3=C(C2)C=C(C=C3)OC4=C5CCC(=O)NC5=NC=C4)C(F)(F)F)N.Cl.Cl
InChI
InChI=1S/C29H29F3N4O3.2ClH/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26;;/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37);2*1H/t21-;;/m1../s1
InChIKey
DNMWHXHMDZCGEX-GHVWMZMZSA-N
Chemical Structure
2D Structure
2D structure of ML 786 dihydrochloride
CAS: 1237536-18-3
CID: 90488999
Formula: C29H31Cl2F3N4O3
MW: 611.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight611.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass610.1725307
Monoisotopic Mass610.1725307
Topological Polar Surface Area106 Ų
Heavy Atom Count41
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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