ISDA: 9SUV

A1JQO
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQO

IUPAC Name: ~{N}-[4-[[6-(5-chloranyl-2-fluoranyl-phenyl)-3-(2-hydroxyethylsulfanyl)pyridazin-4-yl]amino]pyridin-2-yl]-3-(4-methylpiperazin-1-yl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCN1CCNCC1)Nc1cc(Nc2cnnc(-c3ccccc3)c2)ccn1

InChI: InChI=1S/C22H25N7O/c30-22(7-11-29-12-9-23-10-13-29)27-21-15-18(6-8-24-21)26-19-14-20(28-25-16-19)17-4-2-1-3-5-17/h1-6,8,14-16,23H,7,9-13H2,(H2,24,26,27,28,30)

InChI Key: RQYOBVFBTHBABW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H29 Cl F N7 O2 S

Molecular weight: 546.060

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[[6-(5-chloranyl-2-fluoranyl-phenyl)-3-(2-hydroxyethylsulfanyl)pyridazin-4-yl]amino]pyridin-2-yl]-3-(4-methylpiperazin-1-yl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H29ClFN7O2S/c1-33-8-10-34(11-9-33)7-5-24(36)30-23-15-18(4-6-28-23)29-22-16-21(31-32-25(22)37-13-12-35)19-14-17(26)2-3-20(19)27/h2-4,6,14-16,35H,5,7-13H2,1H3,(H2,28,29,30,31,36)
InChIKey	InChI	1.06	QBINWIRGDHHIBY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)CCC(=O)Nc2cc(Nc3cc(nnc3SCCO)c4cc(Cl)ccc4F)ccn2
SMILES	CACTVS	3.385	CN1CCN(CC1)CCC(=O)Nc2cc(Nc3cc(nnc3SCCO)c4cc(Cl)ccc4F)ccn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)CCC(=O)Nc2cc(ccn2)Nc3cc(nnc3SCCO)c4cc(ccc4F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)CCC(=O)Nc2cc(ccn2)Nc3cc(nnc3SCCO)c4cc(ccc4F)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	168163380
SureChEMBL	25131181,30226218

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