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YIL781 hydrochloride

CAT: 0931-T29174Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T29174Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1640226-17-0
Target
Others, GHSR
Related Pathways
GPCR/G Protein, Others
Bioactivity
YIL781 is a ghrelin receptor antagonist (GHS-R1a) (Ki = 17 nM) with no significant affinity for the motilin receptor (Ki = 6 μM) .
Smiles
Cl.CC(C)N1CCC[C@H](Cn2c(C)nc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
Molecular Formula
C24H29ClFN3O2
Molecular Weight
445.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

YIL781 (hydrochloride)
CAS Number1640226-17-0
PubChem CID74889155
IUPAC Name6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one;hydrochloride
Molecular FormulaC24H29ClFN3O2
Molecular Weight446.0
Topological Polar Surface Area45.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity632
SMILES
CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1C[C@H]4CCCN(C4)C(C)C.Cl
InChI
InChI=1S/C24H28FN3O2.ClH/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-10-21(13-22(23)24(28)29)30-20-8-6-19(25)7-9-20;/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3;1H/t18-;/m0./s1
InChIKey
QQGRMONBDBMLSP-FERBBOLQSA-N
Chemical Structure
2D Structure
2D structure of YIL781 (hydrochloride)
CAS: 1640226-17-0
CID: 74889155
Formula: C24H29ClFN3O2
MW: 446.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass445.1932330
Monoisotopic Mass445.1932330
Topological Polar Surface Area45.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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