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Analogs

32191458
32191458

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Popular Name: bis(2-hydroxyethyl)BLAHdione bis(2-hydroxyethyl)BLAHdione

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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) -1.70 -3.65 -23.33 2 10 0 94 312.33 4 ↓
Lo Low (pH 4.5-6) -1.70 -1.29 -49.07 3 10 1 95 313.338 4 ↓

Analogs

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Popular Name: (2-fluorophenyl)methylBLAH (2-fluorophenyl)methylBLAH

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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 3.02 -29.72 0 4 1 10 249.313 2 ↓

Analogs

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Popular Name: 2-[3-butyl-5-(6-chloro-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-6-chloro-1,3-benzothiazole 2-[3-butyl-5-(6-chloro-1,3-benzo…

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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) 7.48 13.39 -8.57 0 5 0 35 478.474 5 ↓

Analogs

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Popular Name: 6-ethoxy-2-[3-(6-ethoxy-1,3-benzothiazol-2-yl)-5-propyl-1,3,5-triazinan-1-yl]-1,3-benzothiazole 6-ethoxy-2-[3-(6-ethoxy-1,3-benz…

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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) 6.43 11.99 -12 0 7 0 54 483.663 8 ↓

Analogs

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Popular Name: 6-ethoxy-2-[3-(6-ethoxy-1,3-benzothiazol-2-yl)-5-isopropyl-1,3,5-triazinan-1-yl]-1,3-benzothiazole 6-ethoxy-2-[3-(6-ethoxy-1,3-benz…

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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) 6.22 11.48 -11.85 0 7 0 54 483.663 7 ↓

Analogs

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Popular Name: 2-[3,5-bis(6-ethoxy-1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]ethanol 2-[3,5-bis(6-ethoxy-1,3-benzothi…

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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) 4.92 7.92 -15.24 1 8 0 74 485.635 8 ↓

Analogs

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Popular Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)-1,3,5-triazinan-1-yl]-1,3-benzothiazole 2-[3-(1,3-benzodioxol-5-ylmethyl…

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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) 6.02 12.36 -18.43 0 7 0 54 487.61 4 ↓
Lo Low (pH 4.5-6) 6.02 12.75 -39.88 1 7 1 55 488.618 4 ↓

Analogs

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Popular Name: 6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-[2-(2-thienyl)ethyl]-1,3,5-triazinan-1-yl]-1,3-benz 6-methyl-2-[3-(6-methyl-1,3-benz…

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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) 7.29 11.44 -9.7 0 5 0 35 491.711 5 ↓
Mid Mid (pH 6-8) 7.29 13.87 -41.25 1 5 1 37 492.719 5 ↓

Analogs

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Popular Name: N-allyl-3,5-dichloro-1,3,5-triazinan-1-amine N-allyl-3,5-dichloro-1,3,5-triaz…

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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) 1.79 1.31 -1.83 1 4 0 22 211.096 3 ↓

Analogs

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Popular Name: 3-(4-bromophenyl)-5-(BLAHylmethyl)isoxazole 3-(4-bromophenyl)-5-(BLAHylmethy…

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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) -1.24 4.77 -42.34 0 6 1 36 377.266 3 ↓

Analogs

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Popular Name: 3-[4-(trifluoromethyl)phenyl]-5-(BLAHylmethyl)isoxazole 3-[4-(trifluoromethyl)phenyl]-5-…

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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) -1.15 5.16 -43.78 0 6 1 36 366.367 4 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-5-(BLAHylmethyl)isoxazole 3-(4-chlorophenyl)-5-(BLAHylmeth…

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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) -1.37 4.67 -42.25 0 6 1 36 332.815 3 ↓

Analogs

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Popular Name: 3-phenyl-5-(BLAHylmethyl)isoxazole 3-phenyl-5-(BLAHylmethyl)isoxazole

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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) -2.05 4.15 -40.86 0 6 1 36 298.37 3 ↓

Analogs

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Popular Name: 3-(4-fluorophenyl)-5-(BLAHylmethyl)isoxazole 3-(4-fluorophenyl)-5-(BLAHylmeth…

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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) -1.88 4.22 -42.94 0 6 1 36 316.36 3 ↓

Analogs

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Popular Name: (6-bromo-1,3-benzodioxol-5-yl)methylBLAH (6-bromo-1,3-benzodioxol-5-yl)me…

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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) -1.81 1.89 -33.41 0 6 1 28 354.228 2 ↓

Analogs

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Popular Name: (5-bromo-2-fluoro-phenyl)methylBLAH (5-bromo-2-fluoro-phenyl)methylBLAH

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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) -1.54 3.58 -30.94 0 4 1 10 328.209 2 ↓

Analogs

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Popular Name: (5-bromo-2-thienyl)methylBLAH (5-bromo-2-thienyl)methylBLAH

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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) -1.61 3.21 -34.26 0 4 1 10 316.248 2 ↓

Parameters Provided:

ring.id = 24078
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 24078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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