Structural Complex
Chemical ID: YHB
IUPAC Name: N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1)c1ccnc(N2CCN(c3cnnc(-c4ccccc4)c3)CC2)c1
InChI: InChI=1S/C37H37N9O3S/c47-35(46-14-4-7-32(46)37(49)40-21-26-8-10-28(11-9-26)33-23-38-25-50-33)24-41-36(48)29-12-13-39-34(19-29)45-17-15-44(16-18-45)30-20-31(43-42-22-30)27-5-2-1-3-6-27/h1-3,5-6,8-13,19-20,22-23,25,32H,4,7,14-18,21,24H2,(H,40,49)(H,41,48)/t32-/m0/s1
InChI Key: YBZRFWZUZNVNID-YTTGMZPUSA-N
Physiochemical Descriptor:
Formula: C43 H50 N10 O5 S
Molecular weight: 818.986
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 5
Rotatable Bonds: 15
Heavy Atoms: 59
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-(2-{4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}pyridine-4-carbonyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
OpenEye OEToolkits 2.0.7 2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-~{N}-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]pyridine-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C
InChI InChI 1.06 InChI=1S/C43H50N10O5S/c1-25(27-10-12-28(13-11-27)37-26(2)46-24-59-37)47-41(57)34-21-30(54)23-53(34)42(58)38(43(3,4)5)48-40(56)29-14-15-45-36(20-29)52-18-16-51(17-19-52)33-22-32(49-50-39(33)44)31-8-6-7-9-35(31)55/h6-15,20,22,24-25,30,34,38,54-55H,16-19,21,23H2,1-5H3,(H2,44,50)(H,47,57)(H,48,56)/t25-,30+,34-,38+/m0/s1
InChIKey InChI 1.06 UTVJRQFHWBOCCR-IKYVMSNGSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
SMILES CACTVS 3.385 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O
Chemical Database Mapping
Database Reference ID
PubChem 164014158
SureChEMBL SCHEMBL23630481
Feedback Form
Name
Email
Institute
Feedback