CHEMBL383645
C₂₂H₃₀N₆O₄S·474.600 g/mol·CID 11408882
IUPAC: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanamide
Also known as: BDBM50183937, (S)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-2-((R)-2-hydroxy-2-phenyl-acetylamino)-3-methyl-butyramide
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
474.600g/mol
Exact Mass
474.204925Da
Monoisotopic Mass
474.204925Da
XLogP
1.3
Polar Surface Area
201.0Ų
Complexity
694
Formal Charge
0
H-Bond Donors
5
H-Bond Acceptors
7
Rotatable Bonds
12
Heavy Atoms
33
Stereo Centers
3
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 474.6 g/mol
MW ≤ 500
✓ 1.3
LogP ≤ 5
✓ 5
H-bond donors ≤ 5
✓ 7
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C22H30N6O4S/c1-13(2)16(28-20(32)17(29)14-7-4-3-5-8-14)19(31)27-15(9-6-10-26-22(23)24)18(30)21-25-11-12-33-21/h3-5,7-8,11-13,15-17,29H,6,9-10H2,1-2H3,(H,27,31)(H,28,32)(H4,23,24,26)/t15-,16-,17+/m0/s1
Isomers8 compounds with formula C₂₂H₃₀N₆O₄S
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135398744 · 474.6 g/mol
2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]acetamide
CID 9956559 · 474.6 g/mol
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135544141 · 474.6 g/mol
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239174 · 474.6 g/mol
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239207 · 474.6 g/mol
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 71453365 · 474.6 g/mol
6-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135430893 · 474.6 g/mol
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135532874 · 474.6 g/mol