MBC-11

CAT: 0804-HY-107093-05Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-107093-05Size:25 mg

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Description

MBC-11 is a first-in-class conjugate of the bone-targeting bisphosphonate etidronate covalently linked to the antimetabolite cytarabine (araC) . MBC-11 has the potential for tumor-induced bone disease (TIBD) research[1].

CAS Number

332863-86-2

UNSPSC

12352005

Target

Apoptosis

Type

Reference compound

Related Pathways

Apoptosis

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/MBC-11.html

Solubility

10 mM in DMSO

Smiles

CC(P(O)(O)=O)(P(O)(OP(O)(OC[C@@H]1[C@@H](O)[C@H](O)[C@H](N2C=CC(N)=NC2=O)O1)=O)=O)O

Molecular Formula

C11H20N3O14P3

Molecular Weight

511.21

References & Citations

[1]Reinholz MM, et al. A promising approach for treatment of tumor-induced bone diseases: utilizing bisphosphonate derivatives of nucleoside antimetabolites. Bone. 2010 Jul;47 (1) :12-22.|[2]Zinnen SP, et al. First-in-Human Phase I Study of MBC-11, a Novel Bone-Targeted Cytarabine-Etidronate Conjugate in Patients with Cancer-Induced Bone Disease. Oncologist. 2019 Mar;24 (3) :303-e102.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

Phase 1

Chemical Information

Mbc-11

Etidronate-Cytarabine Conjugate MBC-11 is a synthetic conjugate composed of the bisphosphonate etidronate linked to the cytostatic agent and antimetabolite cytarabine, with potential antineoplastic and antiresorptive activities. Upon intravenous administration of the etidronate-cytarabine conjugate MBC-11, the etidronate moiety targets bone and the two moieties are released upon hydrolysis. Etidronate binds to hydroxyapatite crystals in bone tissues and prevents its resorption. This prevents bone destruction and induces bone cell mineralization. In addition, the bone-targeting nature of this agent allows for the accumulation of cytarabine in bone tissue, where it is able to exert its antitumor effect locally by competing with cytidine for incorporation into DNA, thereby inhibiting DNA synthesis, while reducing systemic exposure. This leads to a destruction of bone-associated tumor cells, an inhibition of tumor cell proliferation and bone metastasis, and prevents tumor-mediated bone destruction.

CAS Number	332863-86-2
PubChem CID	44463769
IUPAC Name	[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic acid
Molecular Formula	C11H20N3O14P3
Molecular Weight	511.21
XLogP	-6.1
Topological Polar Surface Area	279
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Heavy Atom Count	31
Formal Charge	0
Complexity	934

SMILES

CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C11H20N3O14P3/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t5-,7-,8+,9-,11?/m1/s1

InChIKey

HUIKCRXUQCSUJS-ZLRZYOKSSA-N

Chemical Structure

2D Structure

CAS: 332863-86-2

CID: 44463769

Formula: C11H20N3O14P3

MW: 511.21

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	511.21
XLogP3	-6.1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	8
Exact Mass	511.01581331
Monoisotopic Mass	511.01581331
Topological Polar Surface Area	279 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	934
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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