Structural Complex
Chemical ID: A1EV1
IUPAC Name: ~{N}-[(3-azanyloxetan-3-yl)methyl]-2-[1,1-bis(oxidanylidene)-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl]-6-methyl-quinazolin-4-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S1(=O)CCN(c2nc(NCC3COC3)c3ccccc3n2)Cc2ccccc21
InChI: InChI=1S/C21H22N4O3S/c26-29(27)10-9-25(12-16-5-1-4-8-19(16)29)21-23-18-7-3-2-6-17(18)20(24-21)22-11-15-13-28-14-15/h1-8,15H,9-14H2,(H,22,23,24)
InChI Key: QLUGPSRQTAMKKG-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H25 N5 O3 S
Molecular weight: 439.531
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(3-azanyloxetan-3-yl)methyl]-2-[1,1-bis(oxidanylidene)-3,5-dihydro-2~{H}-1$l^{6},4-benzothiazepin-4-yl]-6-methyl-quinazolin-4-amine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
InChIKey InChI 1.06 GAAICKUTDBZCMT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CC[S](=O)(=O)c5ccccc5C4
SMILES CACTVS 3.385 Cc1ccc2nc(nc(NCC3(N)COC3)c2c1)N4CC[S](=O)(=O)c5ccccc5C4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(nc(n2)N3CCS(=O)(=O)c4ccccc4C3)NCC5(COC5)N
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(nc(n2)N3CCS(=O)(=O)c4ccccc4C3)NCC5(COC5)N
Chemical Database Mapping
Database Reference ID
DrugBank DB15145
PubChem 71262247
SureChEMBL SCHEMBL14704847
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