Physical and chemical properties for PFI-5
|
Molecular weight
|
561.3 |
Molecular formula
|
C29H39N7O.C2H4O2 |
IUPAC name
|
(3-(2-amino-4-methyl-3,7,9-triaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-7-yl)-3-methyl-azetidin-1-yl)-(1-((1-(cyclohept-2-enyl)-piperidin-4-yl)-methyl)-1H-pyrrol-3-yl)-methanone;acetic acid |
MollogP
|
2.93 |
PSA
|
93.76 |
No. of chiral centres
|
1
|
No. of rotatable bonds
|
6
|
No. of hydrogen bond acceptors
|
8
|
No. of hydrogen bond donors
|
3 |
Physical and chemical properties for PFI-5N (Negative Control)
|
Molecular weight
|
575.4
|
Molecular formula
|
C30H41N7O.C2H4O2 |
IUPAC name
|
(3-(2-amino-4-methyl-3,7,9-triaza-bicyclo[4.3.0]nona-1(6),2,4,8-tetraen-7-yl)-3-methyl-azetidin-1-yl)-(1-((1-(cyclohept-2-enyl)-piperidin-4-yl)-methyl)-2-methyl-1H-pyrrol-3-yl)-methanone;acetic acid |
MollogP
|
3.191 |
PSA
|
63.57 |
No. of chiral centres
|
1 |
No. of rotatable bonds
|
6 |
No. of hydrogen bond acceptors
|
8 |
No. of hydrogen bond donors
|
3 |
SMILES:
PFI-5: [H][C@]1(CCCCC=C1)N1CCC(CC1)Cn1ccc(c1)C(N1CC(C)(C1)n1cnc2c(N)nc(C)cc12)=O.CC(O)=O
PFI-5N: [H][C@@]1(CCCCC=C1)N1CCC(CC1)Cn1ccc(C(N2CC(C)(C2)n2cnc3c(N)nc(C)cc23)=O)c1C.CC(O)=O
InChI:
PFI-5: InChI=1S/C29H39N7O.C2H4O2/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24;1-2(3)4/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32);1H3,(H,3,4)/t24-;/m0./s1
PFI-5N: InChI=1S/C30H41N7O.C2H4O2/c1-21-16-26-27(28(31)33-21)32-20-37(26)30(3)18-36(19-30)29(38)25-12-15-35(22(25)2)17-23-10-13-34(14-11-23)24-8-6-4-5-7-9-24;1-2(3)4/h6,8,12,15-16,20,23-24H,4-5,7,9-11,13-14,17-19H2,1-3H3,(H2,31,33);1H3,(H,3,4)/t24-;/m1./s1
InChIKey:
PFI-5: TZMQFZRIXDLOHW-JIDHJSLPSA-N
PFI-5N: ULGRWRIEYNNUIE-GJFSDDNBSA-N