Structural Complex
Chemical ID: A1EQO
IUPAC Name: Cemsidomide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1
InChI: InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m0/s1
InChI Key: MUKCJOOKCZSQNW-DEOSSOPVSA-N
Physiochemical Descriptor:
Formula: C28 H27 N3 O4
Molecular weight: 469.532
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{S})-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxidanylidene-benzo[cd]indol-1-yl]piperidine-2,6-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m0/s1
InChIKey InChI 1.06 MUKCJOOKCZSQNW-DEOSSOPVSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1CC[C@H](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1
SMILES CACTVS 3.385 O=C1CC[CH](N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)C(=O)N1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2c(ccc3c2c(c1)C(=O)N3[C@H]4CCC(=O)NC4=O)Cc5ccc(cc5)CN6CCOCC6
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(ccc3c2c(c1)C(=O)N3C4CCC(=O)NC4=O)Cc5ccc(cc5)CN6CCOCC6
Chemical Database Mapping
Database Reference ID
DrugBank DB18400
PubChem 155207651
SureChEMBL SCHEMBL22549709
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