ISDA: 23EX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E5B

IUPAC Name: Ceralasertib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2c(-c3nc(C4CC4)cc(N4CCOCC4)n3)cncc2[nH]1

InChI: InChI=1S/C18H19N5O/c1-2-12(1)15-9-17(23-5-7-24-8-6-23)22-18(21-15)14-10-19-11-16-13(14)3-4-20-16/h3-4,9-12,20H,1-2,5-8H2

InChI Key: ZOEPKVSCUUBOBN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H24 N6 O2 S

Molecular weight: 412.509

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	azanylidene-methyl-[1-[6-[(3~{R})-3-methylmorpholin-4-yl]-2-(1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidanylidene-$l^{6}-sulfane

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,21,23H,4-5,7-8,12H2,1-2H3/t13-,29+/m1/s1
InChIKey	InChI	1.06	DTTJKLNXNZAVSM-MUWSIPGASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1COCCN1c2cc(nc(n2)c3cncc4[nH]ccc34)C5(CC5)[S@@](C)(=N)=O
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(nc(n2)c3cncc4[nH]ccc34)C5(CC5)[S](C)(=N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(nc(n2)c3cncc4c3cc[nH]4)C5(CC5)S(=N)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(nc(n2)c3cncc4c3cc[nH]4)C5(CC5)S(=N)(=O)C