CHEMBL3246861
C₂₀H₂₂N₈O₅·454.400 g/mol·CID 54320337
IUPAC: (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
Also known as: SCHEMBL11632258
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
454.400g/mol
Exact Mass
454.171316Da
Monoisotopic Mass
454.171316Da
XLogP
-2.1
Polar Surface Area
219.0Ų
Complexity
689
Formal Charge
0
H-Bond Donors
6
H-Bond Acceptors
12
Rotatable Bonds
10
Heavy Atoms
33
Stereo Centers
1
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 454.4 g/mol
MW ≤ 500
✓ -2.1
LogP ≤ 5
✗ 6
H-bond donors ≤ 5
✗ 12
H-bond acceptors ≤ 10
2 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C20H22N8O5/c21-17-16-18(28-20(22)27-17)24-9-12(25-16)8-23-11-3-1-10(2-4-11)7-14(29)26-13(19(32)33)5-6-15(30)31/h1-4,9,13,23H,5-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,21,22,24,27,28)/t13-/m0/s1
Isomers8 compounds with formula C₂₀H₂₂N₈O₅
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 126941 · 454.4 g/mol
(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 72440 · 454.4 g/mol
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 4112 · 454.4 g/mol
3-[carboxymethyl-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
CID 14016391 · 454.4 g/mol
(2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 3040815 · 454.4 g/mol
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-methylbenzoyl]amino]pentanedioic acid
CID 267609 · 454.4 g/mol
(2R)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 3049680 · 454.4 g/mol
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
CID 10895754 · 457.5 g/mol