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PCC0105005

CAT: 0013-GTR19274385-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274385-01Size:50 mg
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Description
PCC0105005 is a dual-target CGRP Receptor antagonist (IC50 = 1.01 nM) and 5-HT1F Receptor partial agonist (EC50 = 77.91 nM) . It demonstrates significant efficacy in rat models of migraine. PCC0105005 significantly reduces the expression of CGRP and c-Fos proteins while inhibiting the phosphorylation levels of ERK and CREB. This compound is useful for migraine research.
CAS Number
2921670-99-5
Smiles
N (C (=O) C=1C=C2C (=CC1) NC (=O) C (=C2) C3CCN (C (N[C@H] (CC=4C=C5C (=C (C) C4) NN=C5) C (=O) N6CCN (CC6) C7CCN (C) CC7) =O) CC3) C=8C=C9C (=CNC9=CC8) C%10CCN (C) CC%10
Molecular Formula
C51H63N11O4
Molecular Weight
894.14
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-[1-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-2-oxo-1H-quinoline-6-carboxamide
CAS Number2921670-99-5
PubChem CID178421144
IUPAC Name3-[1-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-2-oxo-1H-quinoline-6-carboxamide
Molecular FormulaC51H63N11O4
Molecular Weight894.1
XLogP4.7
Topological Polar Surface Area165
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count66
Formal Charge0
Complexity1750
SMILES
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=C(C=CC(=C7)C(=O)NC8=CC9=C(C=C8)NC=C9C1CCN(CC1)C)NC6=O
InChI
InChI=1S/C51H63N11O4/c1-32-24-33(25-38-30-53-57-47(32)38)26-46(50(65)61-22-20-60(21-23-61)40-12-16-59(3)17-13-40)56-51(66)62-18-10-34(11-19-62)41-28-37-27-36(4-6-44(37)55-49(41)64)48(63)54-39-5-7-45-42(29-39)43(31-52-45)35-8-14-58(2)15-9-35/h4-7,24-25,27-31,34-35,40,46,52H,8-23,26H2,1-3H3,(H,53,57)(H,54,63)(H,55,64)(H,56,66)/t46-/m1/s1
InChIKey
RUXWQQJPDPBTHG-YACUFSJGSA-N
Chemical Structure
2D Structure
2D structure of 3-[1-[[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-2-oxo-1H-quinoline-6-carboxamide
CAS: 2921670-99-5
CID: 178421144
Formula: C51H63N11O4
MW: 894.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight894.1
XLogP34.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass893.50644953
Monoisotopic Mass893.50644953
Topological Polar Surface Area165 Ų
Heavy Atom Count66
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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