CAS 126959-88-4 | 1-8-Bradykinin, N2-(N-methylglycyl)-8-D-phenylalanine- | CAS Number 126959-88-4

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126959-88-4 | 1-8-Bradykinin, N2-(N-methylglycyl)-8-D-phenylalanine-

CAS No: 126959-88-4 Catalog No: AG000WGZ MDL No:

Product Description

Catalog Number:

AG000WGZ

Chemical Name:

1-8-Bradykinin, N2-(N-methylglycyl)-8-D-phenylalanine-

CAS Number:

126959-88-4

Molecular Formula:

C47H66N12O11

Molecular Weight:

975.1007

IUPAC Name:

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

InChI:

InChI=1S/C47H66N12O11/c1-50-26-38(61)53-31(16-8-20-51-47(48)49)43(66)59-23-11-19-37(59)45(68)58-22-9-17-35(58)41(64)52-27-39(62)54-32(24-29-12-4-2-5-13-29)40(63)56-34(28-60)44(67)57-21-10-18-36(57)42(65)55-33(46(69)70)25-30-14-6-3-7-15-30/h2-7,12-15,31-37,50,60H,8-11,16-28H2,1H3,(H,52,64)(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,69,70)(H4,48,49,51)/t31-,32-,33+,34-,35-,36-,37-/m0/s1

InChI Key:

YIUBSFCQATYQJB-VCMDLEIESA-N

SMILES:

CNCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)O)Cc1ccccc1)CO)Cc1ccccc1)CCCNC(=N)N

Properties

Complexity:

1870

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

974.497g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

975.118g/mol

Monoisotopic Mass:

974.497g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

340A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3.5

Literature

Title	Journal
Cardiovascular expression of inflammatory signaling molecules, the kinin B1 receptor and COX2, in the rabbit: effects of LPS, anti-inflammatory and anti-hypertensive drugs.	Regulatory peptides 20080207
Functional evidence of des-Arg10-kallidin enzymatic inactivating pathway in isolated human umbilical vein.	Naunyn-Schmiedeberg's archives of pharmacology 20070501
BK2 but not BK1 receptors mediating contractile response in human umbilical arteries: role of thromboxane A2.	Methods and findings in experimental and clinical pharmacology 20040501
Enhancement of blood-tumor barrier permeability by Sar-[D-Phe8]des-Arg9BK, a metabolically resistant bradykinin B1 agonist, in a rat C6 glioma model.	BMC neuroscience 20040101
Absence of ligand-induced regulation of kinin receptor expression in the rabbit.	British journal of pharmacology 20010801
Plasma extravasation mediated by lipopolysaccharide-induction of kinin B1 receptors in rat tissues.	Mediators of inflammation 20010601
Molecular characterisation of cloned bradykinin B1 receptors from rat and human.	European journal of pharmacology 19990625