ISDA: 9VOZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MAP

IUPAC Name: TAS-121

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ncc(-c3c4n(c5ncncc35)CCCC4)cc2c1

InChI: InChI=1S/C19H16N4/c1-2-6-16-13(5-1)9-14(10-21-16)18-15-11-20-12-22-19(15)23-8-4-3-7-17(18)23/h1-2,5-6,9-12H,3-4,7-8H2

InChI Key: PDBVKYVJPSEQFA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H20 N6 O

Molecular weight: 384.434

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(8~{S})-4-azanyl-5-quinolin-3-yl-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N6O/c1-2-18(29)27-15-7-8-17-19(14-9-13-5-3-4-6-16(13)24-10-14)20-21(23)25-12-26-22(20)28(17)11-15/h2-6,9-10,12,15H,1,7-8,11H2,(H,27,29)(H2,23,25,26)/t15-/m0/s1
InChIKey	InChI	1.06	POOPTPRMXSYFRV-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n3C[C@H](CCc3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
SMILES	CACTVS	3.385	Nc1ncnc2n3C[CH](CCc3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CC(=O)N[C@H]1CCc2c(c3c(ncnc3n2C1)N)c4cc5ccccc5nc4
SMILES	OpenEye OEToolkits	2.0.7	C=CC(=O)NC1CCc2c(c3c(ncnc3n2C1)N)c4cc5ccccc5nc4

Chemical Database Mapping

Database	Reference ID
PubChem	71682991
SureChEMBL	15220964,29415204,30490475