AP-002

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Also known as: R3g3hb38o4, Gallium, tris(8-quinolinolato)-, Tris(8-hydroxyquinolinato)gallium, Nkp-2235, Ap-002, It-235

Molecular Formula

C₂₇H₁₈GaN₃O₃

Molecular Weight

502.2 g/mol

InChI Key

KWQNQSDKCINQQP-UHFFFAOYSA-K

FDA UNII

R3G3HB38O4

Gallium-based Bone Resorption Inhibitor AP-002 is an orally bioavailable gallium (Ga)-based small molecule agent with potential anti-bone resorption and antineoplastic activities. Upon oral administration, AP-002 selectively inhibits osteoclast differentiation and bone resorption, and may promote the growth of osteoblasts thereby improving the skeletal sequelae of bony metastases which include pain, spinal cord compression, fractures and hypercalcemia of malignancy. Additionally, AP-002 may, through an as of yet undescribed mechanism of action, directly target and kill bone tumor cells.

1 2D Structure

AP-002

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

gallium;quinolin-8-olate

2.1.2 InChI

InChI=1S/3C9H7NO.Ga/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3

2.1.3 InChI Key

KWQNQSDKCINQQP-UHFFFAOYSA-K

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Ga+3]

2.2 Other Identifiers

2.2.1 UNII

R3G3HB38O4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. R3g3hb38o4

2. Gallium, Tris(8-quinolinolato)-

3. Tris(8-hydroxyquinolinato)gallium

4. Nkp-2235

5. Ap-002

6. It-235

7. Lx-001

8. Gallium;quinolin-8-olate

9. Unii-r3g3hb38o4

10. Kp46

11. Nsc 158197

12. Nsc-158197

13. Gallium, Tris(8-quinolinolato-kappan1,kappao8)-

14. Gallium, Tris(8-quinolinolato-.kappa.n1,.kappa.o8)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₁₈GaN₃O₃
Molecular Weight	502.2 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	501.06039 g/mol
Monoisotopic Mass	501.06039 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4