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Analogs

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Popular Name: 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(3-isopropoxyphenyl)m 3-[(3aS,6aR)-2,5-dioxo-3,3a,6,6a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 0.2 -27.7 4 9 0 112 361.402 7 ↓

Analogs

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Popular Name: 3-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(3-isopropoxyphenyl)m 3-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 -0.04 -20.51 4 9 0 112 361.402 7 ↓

Analogs

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Popular Name: 3-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(3-isopropoxyphenyl)m 3-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 -0.08 -19.94 4 9 0 112 361.402 7 ↓

Analogs

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Popular Name: 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(3-isopropoxyphenyl)m 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 0.14 -27.68 4 9 0 112 361.402 7 ↓

Analogs

2390804
2390804

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Popular Name: MFCD02127402 MFCD02127402

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.33 0.33 -59.69 3 8 -1 114 273.294 5 ↓

Analogs

2390804
2390804

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Popular Name: MFCD02127402 MFCD02127402

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.33 -0.59 -55.96 3 8 -1 114 273.294 5 ↓

Analogs

2390804
2390804

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Popular Name: MFCD02127402 MFCD02127402

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.33 -1.49 -54.41 3 8 -1 114 273.294 5 ↓

Analogs

356301
356301
356415
356415

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Popular Name: (3aR,6aS)-1,4-diethyl-3,6-bis(hydroxymethyl)-3a,6a-dihydroimidazo[5,4-d]imidazole-2,5-dione (3aR,6aS)-1,4-diethyl-3,6-bis(hy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.70 -2.9 -15.32 2 8 0 88 258.278 4 ↓

Analogs

184459
184459

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Popular Name: (3aS,6aR)-3,6-diethyl-1,4-dimethyl-3a,6a-dihydroimidazo[5,4-d]imidazole-2,5-dione (3aS,6aR)-3,6-diethyl-1,4-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.59 5.1 -10.69 0 6 0 47 226.28 2 ↓

Analogs

356298
356298
356299
356299

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Popular Name: (3aR,6aS)-3,6-bis(hydroxymethyl)-1,4-dipropyl-3a,6a-dihydroimidazo[5,4-d]imidazole-2,5-dione (3aR,6aS)-3,6-bis(hydroxymethyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.30 -1.39 -14.82 2 8 0 88 286.332 6 ↓

Analogs

539981
539981
539982
539982
539983
539983

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Popular Name: 2-[(3aR,6aR)-2,5-diketo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexyl-acetamide 2-[(3aR,6aR)-2,5-diketo-3,3a,6,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.61 -10.26 -14.69 4 8 0 102 281.316 3 ↓

Analogs

539982
539982
539983
539983
539980
539980

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Popular Name: 2-[(3aR,6aS)-2,5-diketo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexyl-acetamide 2-[(3aR,6aS)-2,5-diketo-3,3a,6,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.61 -9.34 -26.47 4 8 0 102 281.316 3 ↓

Analogs

539983
539983
539980
539980

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Popular Name: 2-[(3aS,6aR)-2,5-diketo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexyl-acetamide 2-[(3aS,6aR)-2,5-diketo-3,3a,6,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.61 -9.76 -20.05 4 8 0 102 281.316 3 ↓

Analogs

539980
539980

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Popular Name: 2-[(3aS,6aS)-2,5-diketo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-cyclohexyl-acetamide 2-[(3aS,6aS)-2,5-diketo-3,3a,6,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.61 -1.97 -15.93 4 8 0 103 281.316 3 ↓

Analogs

4125096
4125096
4125097
4125097
4125098
4125098
13479699
13479699
13479700
13479700

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Popular Name: (2R)-2-[(3aR,6aS)-2,5-diketo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]propionic-acid-meth (2R)-2-[(3aR,6aS)-2,5-diketo-3,3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.71 -1.49 -20.95 3 8 0 100 228.208 3 ↓

Analogs

4029448
4029448
4992697
4992697
4992698
4992698
33582062
33582062

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Popular Name: [2-(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetylamino]-acetic acid [2-(2,5-Dioxo-hexahydro-imidazo[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.96 -10.72 -49.1 4 10 -1 142 256.198 4 ↓

Analogs

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Popular Name: 4-nitro-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione 4-nitro-2,4,6,8-tetrazabicyclo[3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.14 -3.51 -11.36 3 9 0 119 187.115 1 ↓
Mid Mid (pH 6-8) -1.51 -6.5 -32.9 2 9 -1 126 186.107 1 ↓

Analogs

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Popular Name: 4-nitro-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione 4-nitro-2,4,6,8-tetrazabicyclo[3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.14 -2.69 -20.49 3 9 0 119 187.115 1 ↓
Mid Mid (pH 6-8) -1.51 -5.1 -41.98 2 9 -1 126 186.107 1 ↓

Analogs

77254
77254
77258
77258

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Popular Name: 6,8-diethyl-2-methyl-4-tert-butyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione 6,8-diethyl-2-methyl-4-tert-buty…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -0.51 -9.59 0 6 0 47 268.361 3 ↓

Analogs

77254
77254
77258
77258

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Popular Name: 6,8-diethyl-2-methyl-4-tert-butyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione 6,8-diethyl-2-methyl-4-tert-buty…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -0.62 -17.27 0 6 0 47 268.361 3 ↓

Analogs

77254
77254
77258
77258

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Popular Name: 6,8-diethyl-2-methyl-4-tert-butyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione 6,8-diethyl-2-methyl-4-tert-buty…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -0.61 -17.31 0 6 0 47 268.361 3 ↓

Analogs

77254
77254
77258
77258

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Popular Name: 6,8-diethyl-2-methyl-4-tert-butyl-2,4,6,8-tetrazabicyclo[3.3.0]octane-3,7-dione 6,8-diethyl-2-methyl-4-tert-buty…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -1 -10.38 0 6 0 47 268.361 3 ↓

Analogs

16671051
16671051
16671053
16671053
16671055
16671055

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Popular Name: (3aR,6aR)-6-[2-[(3aR,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]ethyl] (3aR,6aR)-6-[2-[(3aR,6aS)-4,6-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.13 0.67 -30.11 2 12 0 112 366.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aR)-6-[2-[(3aR,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]ethyl] (3aS,6aR)-6-[2-[(3aR,6aS)-4,6-di…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.13 0.34 -19.93 2 12 0 112 366.382 3 ↓

Parameters Provided:

ring.id = 50300
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 50300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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