Labradimil

CAT: 0931-T27790-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T27790-03Size:100 mg

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CAS Number

159768-75-9

Target

Bradykinin Receptor

Related Pathways

GPCR/G Protein

Bioactivity

Labradimil is a bradykinin B2 receptor agonist. Labradimil increases the permeability of human brain microvascular endothelial cell monolayers. Labradimil enhances delivery of hydrophilic chemotherapeutics and increases survival in rats with metastatic tumors in the brain. Labradimil increases carboplatin levels in brain tumors after pretreatment with dexamethasone.

Smiles

COc1ccc(C[C@@H](CN[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(N)=N)cc1

Molecular Formula

C49H75N15O12S

Molecular Weight

1098.29

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Labradimil

Labradimil is a synthetic analog of bradykinin. Lobradimil is a potent, specific bradykinin B-2 receptor agonist that stimulates B-2 receptors expressed on the surface of brain capillary endothelial cells, thereby reversibly increasing the permeability of the blood-brain barrier (BBB). Compared to bradykinin, this agent possesses enhanced receptor selectivity, greater plasma stability, and a longer half-life. (NCI04)

CAS Number	159768-75-9
PubChem CID	6918284
IUPAC Name	(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Formula	C49H75N15O12S
Molecular Weight	1098.3
XLogP	-5.8
Topological Polar Surface Area	459
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	29
Heavy Atom Count	77
Formal Charge	0
Complexity	2080

SMILES

COC1=CC=C(C=C1)C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1

InChIKey

IDXCXSCCZNCXCL-XMADEQCMSA-N

Chemical Structure

2D Structure

CAS: 159768-75-9

CID: 6918284

Formula: C49H75N15O12S

MW: 1098.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1098.3
XLogP3	-5.8
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	29
Exact Mass	1097.54403406
Monoisotopic Mass	1097.54403406
Topological Polar Surface Area	459 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	2080
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5777495	Labradimil

Labradimil

Chemical Information

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