CHEMBL164823
C₂₀H₂₂N₈O₅·454.400 g/mol·CID 14016391
IUPAC: 3-[carboxymethyl-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid
Also known as: BDBM50023405, 3-(Carboxymethyl-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoyl}-amino)-propionic acid
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
202.0Ų
Complexity
704
Formal Charge
0
H-Bond Donors
4
H-Bond Acceptors
12
Rotatable Bonds
9
Heavy Atoms
33
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 454.4 g/mol
MW ≤ 500
✓ -2.1
LogP ≤ 5
✓ 4
H-bond donors ≤ 5
✗ 12
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C20H22N8O5/c1-27(9-12-8-23-18-16(24-12)17(21)25-20(22)26-18)13-4-2-11(3-5-13)19(33)28(10-15(31)32)7-6-14(29)30/h2-5,8H,6-7,9-10H2,1H3,(H,29,30)(H,31,32)(H4,21,22,23,25,26)
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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 4112 · 454.4 g/mol
(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 72440 · 454.4 g/mol
(2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
CID 54320337 · 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