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Olcegepant hydrochloride

CAT: 0013-GTR19205260Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205260Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Olcegepant hydrochloride is a potent and selective antagonist of the CGRP1 receptor, exhibiting an IC50 of 0.03 nM and a Ki of 14.4 pM. It is widely used in research to investigate CGRP-mediated pathways in migraine pathophysiology, utilizing both in vitro binding assays and in vivo animal models.
CAS Number
586368-06-1
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
99.69% (May vary between batches)
Smiles
O=C1N (CC=2C (N1) =CC=CC2) C3CCN (C (N[C@H] (CC4=CC (Br) =C (O) C (Br) =C4) C (N[C@H] (C (=O) N5CCN (CC5) C=6C=CN=CC6) CCCCN) =O) =O) CC3.Cl
Molecular Formula
C38H48Br2ClN9O5
Molecular Weight
906.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Olcegepant hydrochloride
CAS Number586368-06-1
PubChem CID9919272
IUPAC NameN-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;hydrochloride
Molecular FormulaC38H48Br2ClN9O5
Molecular Weight906.1
Topological Polar Surface Area176
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count55
Formal Charge0
Complexity1250
SMILES
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6.Cl
InChI
InChI=1S/C38H47Br2N9O5.ClH/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27;/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53);1H/t32-,33+;/m0./s1
InChIKey
GJAWDDNZNYEKMO-XWIRJDCTSA-N
Chemical Structure
2D Structure
2D structure of Olcegepant hydrochloride
CAS: 586368-06-1
CID: 9919272
Formula: C38H48Br2ClN9O5
MW: 906.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight906.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass905.18132
Monoisotopic Mass903.18337
Topological Polar Surface Area176 Ų
Heavy Atom Count55
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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