ISDA: 9R18

A1JCL
NAG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCL

IUPAC Name: (2~{S})-2-[[6-[3-[8-[2-[(2~{R})-4-[5-[1-[(2-cyanopyridin-3-yl)methyl]-2,2-dimethyl-3-oxidanylidene-pyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]octylcarbamoyl]phenoxy]pyridin-3-yl]carbonylamino]-5,5-dimethyl-hexanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCCCCCCOCC(=O)N1CCN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3)CC4=O)cn2)CC1)c1cccc(Oc2ccccn2)c1

InChI: InChI=1S/C43H47N9O5/c53-38-30-52(29-32-11-10-17-44-26-32)41-36(38)15-16-37(49-41)34-27-47-43(48-28-34)51-22-20-50(21-23-51)40(54)31-56-24-8-4-2-1-3-6-19-46-42(55)33-12-9-13-35(25-33)57-39-14-5-7-18-45-39/h5,7,9-18,25-28H,1-4,6,8,19-24,29-31H2,(H,46,55)

InChI Key: CKJYLUVYBAWTBI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C56 H67 N11 O8

Molecular weight: 1022.200

Hydrogen Bond Acceptor: 16

Hydrogen Bond Donor: 3

Rotatable Bonds: 26

Heavy Atoms: 75

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[6-[3-[8-[2-[(2~{R})-4-[5-[1-[(2-cyanopyridin-3-yl)methyl]-2,2-dimethyl-3-oxidanylidene-pyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methyl-piperazin-1-yl]-2-oxidanylidene-ethoxy]octylcarbamoyl]phenoxy]pyridin-3-yl]carbonylamino]-5,5-dimethyl-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C56H67N11O8/c1-37-34-65(54-61-32-41(33-62-54)44-20-19-43-49(69)56(5,6)67(50(43)63-44)35-40-16-14-25-58-46(40)30-57)26-27-66(37)48(68)36-74-28-12-10-8-7-9-11-24-59-51(70)38-15-13-17-42(29-38)75-47-21-18-39(31-60-47)52(71)64-45(53(72)73)22-23-55(2,3)4/h13-21,25,29,31-33,37,45H,7-12,22-24,26-28,34-36H2,1-6H3,(H,59,70)(H,64,71)(H,72,73)/t37-,45+/m1/s1
InChIKey	InChI	1.06	REPVADPGEKUBFD-MIPIYVSPSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(Oc3ccc(cn3)C(=O)N[C@@H](CCC(C)(C)C)C(O)=O)c2)c4ncc(cn4)c5ccc6C(=O)C(C)(C)N(Cc7cccnc7C#N)c6n5
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(Oc3ccc(cn3)C(=O)N[CH](CCC(C)(C)C)C(O)=O)c2)c4ncc(cn4)c5ccc6C(=O)C(C)(C)N(Cc7cccnc7C#N)c6n5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(c2)Oc3ccc(cn3)C(=O)N[C@@H](CCC(C)(C)C)C(=O)O)c4ncc(cn4)c5ccc6c(n5)N(C(C6=O)(C)C)Cc7cccnc7C#N
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1C(=O)COCCCCCCCCNC(=O)c2cccc(c2)Oc3ccc(cn3)C(=O)NC(CCC(C)(C)C)C(=O)O)c4ncc(cn4)c5ccc6c(n5)N(C(C6=O)(C)C)Cc7cccnc7C#N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5573667

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