Structural Complex
Chemical ID: A1E2N
IUPAC Name: Sivopixant
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccccc2)c(=O)[nH]1
InChI: InChI=1S/C21H17N5O3/c27-20-24-19(26(21(28)25-20)14-15-6-2-1-3-7-15)23-16-9-11-17(12-10-16)29-18-8-4-5-13-22-18/h1-13H,14H2,(H2,23,24,25,27,28)
InChI Key: AYMNMHFUDAHPKE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H22 Cl N5 O5
Molecular weight: 507.926
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-3-[3-[(4-chlorophenyl)methyl]-2,6-bis(oxidanylidene)-4-[(4-pyridin-2-yloxyphenyl)amino]-1,3,5-triazin-1-yl]-2-methyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H22ClN5O5/c1-16(22(32)33)14-31-24(34)29-23(30(25(31)35)15-17-5-7-18(26)8-6-17)28-19-9-11-20(12-10-19)36-21-4-2-3-13-27-21/h2-13,16H,14-15H2,1H3,(H,32,33)(H,28,29,34)/t16-/m0/s1
InChIKey InChI 1.06 SKZQFKBIJUXXCG-INIZCTEOSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](CN1C(=O)N=C(Nc2ccc(Oc3ccccn3)cc2)N(Cc4ccc(Cl)cc4)C1=O)C(O)=O
SMILES CACTVS 3.385 C[CH](CN1C(=O)N=C(Nc2ccc(Oc3ccccn3)cc2)N(Cc4ccc(Cl)cc4)C1=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](CN1C(=O)N=C(N(C1=O)Cc2ccc(cc2)Cl)Nc3ccc(cc3)Oc4ccccn4)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CC(CN1C(=O)N=C(N(C1=O)Cc2ccc(cc2)Cl)Nc3ccc(cc3)Oc4ccccn4)C(=O)O
Chemical Database Mapping
Database Reference ID
DrugBank DB18816
PubChem 117752163
SureChEMBL SCHEMBL16309814,SCHEMBL23716843
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