ISDA: 9IGG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I4B

IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(Nc3cc4c(nn3)N(c3nccs3)CCC4)nc2c1

InChI: InChI=1S/C17H14N6S2/c1-2-6-13-12(5-1)19-16(25-13)20-14-10-11-4-3-8-23(15(11)22-21-14)17-18-7-9-24-17/h1-2,5-7,9-10H,3-4,8H2,(H,19,20,21)

InChI Key: CRXNYFDFNSHYHO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 N6 O2 S2

Molecular weight: 424.499

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5~{H}-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H16N6O2S2/c1-10-11-5-4-8-25(19-21-13(9-28-19)17(26)27)16(11)24-23-15(10)22-18-20-12-6-2-3-7-14(12)29-18/h2-3,6-7,9H,4-5,8H2,1H3,(H,26,27)(H,20,22,23)
InChIKey	InChI	1.06	WDXTWXOCHZITFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c2CCCN(c3scc(n3)C(O)=O)c2nnc1Nc4sc5ccccc5n4
SMILES	CACTVS	3.385	Cc1c2CCCN(c3scc(n3)C(O)=O)c2nnc1Nc4sc5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2c(nnc1Nc3nc4ccccc4s3)N(CCC2)c5nc(cs5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(nnc1Nc3nc4ccccc4s3)N(CCC2)c5nc(cs5)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	155593588