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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Fk-330, Fr-260330, K47c68d94b, 442198-67-6, Unii-k47c68d94b, Schembl4918744

Molecular Formula

C₂₉H₂₈ClF₃N₆O₄

Molecular Weight

617.0 g/mol

InChI Key

MVJHAYBYNRTWJF-CJHOVAGGSA-N

FDA UNII

K47C68D94B

iNOS Dimerization Inhibitor FK-330 is an orally bioavailable small molecule inhibitor of inducible nitric oxide synthase (iNOS) with potential antineoplastic activity. Upon administration, iNOS Dimerization Inhibitor FK-330 inhibits iNOS dimerization, which results in decreased nitric oxide (NO) production. iNOS expression is upregulated in certain cancers and may invoke a chronic inflammatory state in tumor cells that promotes metastatic growth.

1 2D Structure

Fk-330

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

2.1.2 InChI

InChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-23(15-21-3-1-2-12-34-21)28(42)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-9,12,16,18,22-23H,10-11,13-15,17H2,(H,35,42)(H,38,40)/b9-6+/t23-/m0/s1

2.1.3 InChI Key

MVJHAYBYNRTWJF-CJHOVAGGSA-N

2.1.4 Canonical SMILES

C1CN(CCC1OC2=NC=NC(=C2)C(F)(F)F)C(=O)CNC(=O)C(CC3=CC=CC=N3)NC(=O)C=CC4=CC=C(C=C4)Cl

2.1.5 Isomeric SMILES

C1CN(CCC1OC2=NC=NC(=C2)C(F)(F)F)C(=O)CNC(=O)[C@H](CC3=CC=CC=N3)NC(=O)/C=C/C4=CC=C(C=C4)Cl

2.2 Other Identifiers

2.2.1 UNII

K47C68D94B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Fk-330

2. Fr-260330

3. K47c68d94b

4. 442198-67-6

5. Unii-k47c68d94b

6. Schembl4918744

7. Asp 9853 [who-dd]

8. Q27281936

9. 442198-67-6 (fk-330)

10. (2s)-2-[[(e)-3-(4-chlorophenyl)prop-2-enoyl]amino]-n-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide

11. 2-pyridinepropanamide, .alpha.-(((2e)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl)amino)-n-(2-oxo-2-(4-((6-(trifluoromethyl)-4-pyrimidinyl)oxy)-1-piperidinyl)ethyl)-, (.alpha.s)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₈ClF₃N₆O₄
Molecular Weight	617.0 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	616.1812656 g/mol
Monoisotopic Mass	616.1812656 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	957
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1