Structural Complex
Chemical ID: A1EQN
IUPAC Name: SRX246
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChI: InChI=1S/C41H47N5O5/c47-37(44-25-21-33(22-26-44)43-23-11-4-12-24-43)27-35(39(48)42-28-31-15-7-2-8-16-31)45-34(20-19-30-13-5-1-6-14-30)38(40(45)49)46-36(29-51-41(46)50)32-17-9-3-10-18-32/h1-3,5-10,13-20,33-36,38H,4,11-12,21-29H2,(H,42,48)/b20-19+/t34-,35-,36-,38+/m1/s1
InChI Key: KBBRHDDPGINXJK-SRWNJVBZSA-N
Physiochemical Descriptor:
Formula: C42 H49 N5 O5
Molecular weight: 703.869
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 12
Heavy Atoms: 52
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R})-4-oxidanylidene-2-[(3~{S},4~{R})-2-oxidanylidene-3-[(4~{S})-2-oxidanylidene-4-phenyl-1,3-oxazolidin-3-yl]-4-[(~{E})-2-phenylethenyl]azetidin-1-yl]-~{N}-[(1~{R})-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/b21-20+/t30-,35-,36-,37-,39+/m1/s1
InChIKey InChI 1.06 FJUKOXWSIGULLE-JVOQCOEYSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](CC(=O)N1CCC(CC1)N2CCCCC2)N3[CH](C=Cc4ccccc4)[CH](N5[CH](COC5=O)c6ccccc6)C3=O)c7ccccc7
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](c1ccccc1)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)c6ccccc6)/C=C/c7ccccc7
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)NC(=O)C(CC(=O)N2CCC(CC2)N3CCCCC3)N4C(C(C4=O)N5C(COC5=O)c6ccccc6)C=Cc7ccccc7
Chemical Database Mapping
Database Reference ID
DrugBank DB16968
PubChem 44428550
ZINC ZINC000028713464
SureChEMBL SCHEMBL14198966
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