FLX475

Synopsis, Chemistry

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Also known as: Flx475, Flx-475, 2174938-78-2, Unii-r1t69t65fj, R1t69t65fj, Schembl19816090

Molecular Formula

C₂₄H₂₇Cl₂F₃N₆O

Molecular Weight

543.4 g/mol

InChI Key

AKSVALRPYDVQBS-CABCVRRESA-N

FLX475 is a small molecule CCR4 antagonist being investigated for the treatment of cancer.

1 2D Structure

FLX475

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2.1.2 InChI

InChI=1S/C24H27Cl2F3N6O/c1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36/h4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3/t14-,15+/m1/s1

2.1.3 InChI Key

AKSVALRPYDVQBS-CABCVRRESA-N

2.1.4 Canonical SMILES

CC(C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)C5CCCN(C5)CCO

2.1.5 Isomeric SMILES

C[C@H](C1=C(C=C(C=C1)Cl)Cl)N2C3=NC(=CN=C3C(=N2)C(F)(F)F)N4CC(C4)[C@H]5CCCN(C5)CCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Flx475

2. Flx-475

3. 2174938-78-2

4. Unii-r1t69t65fj

5. R1t69t65fj

6. Schembl19816090

7. Gtpl12153

8. Ex-a6867

9. Example 43 [wo2018022992a1]

10. 1-piperidineethanol, 3-(1-(1-((1r)-1-(2,4-dichlorophenyl)ethyl)-3-(trifluoromethyl)-1h-pyrazolo(3,4-b)pyrazin-6-yl)-3-azetidinyl)-, (3r)-

2.3 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇Cl₂F₃N₆O
Molecular Weight	543.4 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	542.1575494 g/mol
Monoisotopic Mass	542.1575494 g/mol
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	747
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1