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Fulacimstat

CAT: 0926-NJC35415-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-NJC35415-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1488354-15-9
MDL Number
MFCD31746878
Smiles
CN1C2=C (C=C (C=C2) N3C=C (C (=O) N (C3=O) C4CCC5=C4C=CC=C5C (F) (F) F) C (=O) O) OC1=O
Molecular Formula
C23H16F3N3O6
Molecular Weight
487.4 g/mol
Controlled
No

Chemical Information

Fulacimstat

Fulacimstat is under investigation in clinical trial NCT02452515 (A Single-blind Pilot Study to Investigate Safety and Tolerability of the Chymase Inhibitor BAY1142524 in Clinically Stable Patients With Left-ventricular Dysfunction).

CAS Number1488354-15-9
PubChem CID91758792
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
Molecular FormulaC23H16F3N3O6
Molecular Weight487.4
XLogP3.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity984
SMILES
CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)[C@@H]4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O
InChI
InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1
InChIKey
JDARDSVOVYVQST-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Fulacimstat
CAS: 1488354-15-9
CID: 91758792
Formula: C23H16F3N3O6
MW: 487.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight487.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass487.09911972
Monoisotopic Mass487.09911972
Topological Polar Surface Area107 Ų
Heavy Atom Count35
Formal Charge0
Complexity984
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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