|
Physical and chemical properties for SKI-73
|
|
Molecular weight
|
850.4 |
|
Molecular formula
|
C46H58N8O8 |
|
IUPAC name
|
2-(3-(5-(5-(5-amino-2,4,7,9-tetraaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl)-1-((2-(4-methoxy-phenyl)-ethylamino)-formyl)-4-((phenyl-methylamino)-methyl)-pentylamino)-1,1-dimethyl-3-oxo-propyl)-3,5,6-trimethyl-cyclohexa-2,5-diene-1,4-dione |
|
MollogP
|
3.724 |
|
PSA
|
186.5 |
|
No. of chiral centres
|
6
|
|
No. of rotatable bonds
|
21
|
|
No. of hydrogen bond acceptors
|
16
|
|
No. of hydrogen bond donors
|
7 |
|
Physical and chemical properties for SKI-73N (Negative Control)
|
|
Molecular weight
|
836.4
|
|
Molecular formula
|
C45H56N8O8 |
|
IUPAC name
|
2-(3-(5-(5-(5-amino-2,4,7,9-tetraaza-bicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl)-1-((2-(4-methoxy-phenyl)-ethylamino)-formyl)-4-(phenyl-methylamino)-pentylamino)-1,1-dimethyl-3-oxo-propyl)-3,5,6-trimethyl-cyclohexa-2,5-diene-1,4-dione |
|
MollogP
|
3.239 |
|
PSA
|
186.2 |
|
No. of chiral centres
|
6 |
|
No. of rotatable bonds
|
20 |
|
No. of hydrogen bond acceptors
|
16 |
|
No. of hydrogen bond donors
|
7 |
SMILES:
SKI-73: CC1=C(C)C(C(=C(C)C1=O)C(C)(C)CC(N[C@@H](CC[C@@H](C[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)CNCc1ccccc1)C(NCCc1ccc(cc1)OC)=O)=O)=O
SKI-73N: CC1=C(C)C(C(=C(C)C1=O)C(C)(C)CC(N[C@@H](CC[C@@H](C[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)NCc1ccccc1)C(NCCc1ccc(cc1)OC)=O)=O)=O
InChI:
SKI-73: InChI=1S/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-19-18-29-12-15-32(61-6)16-13-29)17-14-31(23-48-22-30-10-8-7-9-11-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-13,15-16,24-25,31,33-34,40-41,45,48,58-59H,14,17-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/t31-,33-,34+,40+,41+,45+/m0/s1
SKI-73N: InChI=1S/C45H56N8O8/c1-25-26(2)38(56)35(27(3)37(25)55)45(4,5)21-34(54)52-32(43(59)47-19-18-28-12-15-31(60-6)16-13-28)17-14-30(48-22-29-10-8-7-9-11-29)20-33-39(57)40(58)44(61-33)53-24-51-36-41(46)49-23-50-42(36)53/h7-13,15-16,23-24,30,32-33,39-40,44,48,57-58H,14,17-22H2,1-6H3,(H,47,59)(H,52,54)(H2,46,49,50)/t30-,32-,33+,39+,40+,44+/m0/s1
InChIKey:
SKI-73: HZHUKQLWLNDVDZ-IBDVCRJISA-N
SKI-73N: NEMZJATUXVLJBZ-AEPDLXTASA-N
