UCSF
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Analogs

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Popular Name: (6R,7R)-3-[[(3S)-3-carboxy-4-phenyl-1,2,4-triazolidin-3-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)ac (6R,7R)-3-[[(3S)-3-carboxy-4-phe…

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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) 1.42 8.55 -140.64 3 11 -2 157 559.651 9 ↓

Analogs

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Popular Name: (6R,7R)-3-[[(3R)-3-carboxy-4-phenyl-1,2,4-triazolidin-3-yl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)ac (6R,7R)-3-[[(3R)-3-carboxy-4-phe…

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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) 1.42 8.69 -126.04 3 11 -2 157 559.651 9 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 5.95 -9.05 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 7.28 -55.14 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 6.02 -9.29 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 7.22 -52.83 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 7.72 -8.7 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 9.03 -47.68 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 7.35 -10.58 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 8.06 -49.96 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 6.49 -9.05 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 7.73 -55.81 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 6.07 -9.32 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 7.34 -52.9 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 7.92 -8.82 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 9.09 -46.5 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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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) 2.46 6.93 -11.08 3 8 0 75 463.677 3 ↓
Lo Low (pH 4.5-6) 2.46 7.96 -52.36 4 8 1 80 464.685 3 ↓

Analogs

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Popular Name: (3R)-2-chloro-4-(4-chlorophenoxy)-1-(1,3-dioxolan-2-ylmethyl)-4-methyl-3-phenyl-1,2,4-triazolidin-4- (3R)-2-chloro-4-(4-chlorophenoxy…

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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) 0.54 10.06 -30.19 0 6 1 34 411.309 5 ↓

Analogs

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Popular Name: (3S)-5-[(3S,5S)-2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazolidin-3-yl]-6-methyl-2-oxo-3H-pyridine- (3S)-5-[(3S,5S)-2-(4-chloropheny…

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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) 3.04 6.44 -69.74 4 6 1 89 356.837 3 ↓
Mid Mid (pH 6-8) 3.04 5.12 -18.07 3 6 0 84 355.829 3 ↓

Analogs

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Popular Name: 2-benzyl-1,3-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5,8-dione 2-benzyl-1,3-dihydro-[1,2,4]tria…

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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) 0.92 3.88 -10.29 0 5 0 47 243.266 2 ↓

Analogs

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Popular Name: 2-[[(3R,5S)-4-phenyl-5-(4-pyridyl)-1,2,4-triazolidin-3-yl]sulfanyl]-N-[(3R)-3H-1,2,4-triazol-3-yl]ac 2-[[(3R,5S)-4-phenyl-5-(4-pyridy…

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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) 0.98 5.26 -42.25 3 9 -1 117 381.445 6 ↓
Ref Reference (pH 7) 0.98 3.05 -10.75 4 9 0 114 382.453 6 ↓
Mid Mid (pH 6-8) 0.98 5.72 -57.96 4 9 0 118 382.453 6 ↓

Analogs

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Popular Name: (3S,5R)-5-[(3S)-5-methyl-3H-pyrazol-3-yl]-4-[(E)-1-naphthylmethyleneamino]-1,2,4-triazolidine-3-thio (3S,5R)-5-[(3S)-5-methyl-3H-pyra…

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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) 3.32 4.04 -9.54 2 6 0 64 338.44 3 ↓
Hi High (pH 8-9.5) 3.32 4.57 -44.55 2 6 -1 64 337.432 3 ↓

Parameters Provided:

ring.id = 100445
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 = 100445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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