Structural Complex
Chemical ID: A1EOB
IUPAC Name: 2-(4-methyl-1,4-diazepan-1-yl)-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1cnccn1)c1c(=O)c2ccc(N3CCCNCC3)nc2n2c1sc1ccccc12
InChI: InChI=1S/C25H23N7O2S/c33-22-17-6-7-20(31-12-3-8-26-11-13-31)30-23(17)32-18-4-1-2-5-19(18)35-25(32)21(22)24(34)29-15-16-14-27-9-10-28-16/h1-2,4-7,9-10,14,26H,3,8,11-13,15H2,(H,29,34)
InChI Key: UPBWNXGGRKQBDN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H27 N7 O2 S
Molecular weight: 513.614
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-(4-methyl-1,4-diazepan-1-yl)-~{N}-[(5-methylpyrazin-2-yl)methyl]-5-oxidanylidene-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)
InChIKey InChI 1.06 XGPBJCHFROADCK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1CCCN(CC1)c2ccc3C(=O)C(=C4Sc5ccccc5N4c3n2)C(=O)NCc6cnc(C)cn6
SMILES CACTVS 3.385 CN1CCCN(CC1)c2ccc3C(=O)C(=C4Sc5ccccc5N4c3n2)C(=O)NCc6cnc(C)cn6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CCCN(CC6)C)C2=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(cn1)CNC(=O)C2=C3N(c4ccccc4S3)c5c(ccc(n5)N6CCCN(CC6)C)C2=O
Chemical Database Mapping
Database Reference ID
DrugBank DB16846
PubChem 25257557
ChEBI 156287
ZINC ZINC000100015134
SureChEMBL SCHEMBL12254622
Feedback Form
Name
Email
Institute
Feedback