UCSF
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Analogs

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Popular Name: 3-[[(3R)-1,1-dioxothian-3-yl]amino]-5,6-dimethyl-pyridazine-4-carbonitrile 3-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) 0.68 2.49 -15.57 1 6 0 96 280.353 2 ↓
Lo Low (pH 4.5-6) 0.68 2.61 -44.2 2 6 1 97 281.361 2 ↓

Analogs

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Popular Name: 3-[[(3S)-1,1-dioxothian-3-yl]amino]-5,6-dimethyl-pyridazine-4-carbonitrile 3-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) 0.68 2.49 -15.59 1 6 0 96 280.353 2 ↓
Lo Low (pH 4.5-6) 0.68 2.61 -44.23 2 6 1 97 281.361 2 ↓

Analogs

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Popular Name: 3-[[(3R)-1,1-dioxothian-3-yl]amino]-5,6-dimethyl-pyridazine-4-carbothioamide 3-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) 0.72 1.33 -23.17 3 6 0 98 314.436 3 ↓
Mid Mid (pH 6-8) 0.72 1.45 -49.37 4 6 1 99 315.444 3 ↓

Analogs

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Popular Name: 3-[[(3S)-1,1-dioxothian-3-yl]amino]-5,6-dimethyl-pyridazine-4-carbothioamide 3-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) 0.72 1.33 -20.87 3 6 0 98 314.436 3 ↓
Mid Mid (pH 6-8) 0.72 1.45 -47.05 4 6 1 99 315.444 3 ↓

Analogs

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Popular Name: 6-[[(3R)-1,1-dioxothian-3-yl]amino]pyridazine-3-carboxylic 6-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) -0.18 1.28 -59.56 1 7 -1 112 270.29 3 ↓
Mid Mid (pH 6-8) -0.18 1.41 -36.94 2 7 0 113 271.298 3 ↓

Analogs

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Popular Name: 6-[[(3S)-1,1-dioxothian-3-yl]amino]pyridazine-3-carboxylic 6-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) -0.18 1.29 -59.56 1 7 -1 112 270.29 3 ↓
Mid Mid (pH 6-8) -0.18 1.42 -36.95 2 7 0 113 271.298 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.08 1.35 -18.27 1 7 0 98 285.325 4 ↓

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Popular Name: methyl methyl

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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) 0.08 1.34 -18.27 1 7 0 98 285.325 4 ↓

Analogs

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Popular Name: 6-chloro-N-[(3R)-1,1-dioxothian-3-yl]-4,5-dimethyl-pyridazin-3-amine 6-chloro-N-[(3R)-1,1-dioxothian-…

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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) 1.95 2.72 -17.96 1 5 0 72 289.788 2 ↓

Analogs

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Popular Name: 6-chloro-N-[(3S)-1,1-dioxothian-3-yl]-4,5-dimethyl-pyridazin-3-amine 6-chloro-N-[(3S)-1,1-dioxothian-…

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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) 1.95 2.72 -17.97 1 5 0 72 289.788 2 ↓

Analogs

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Popular Name: 3-[[(3R)-1,1-dioxothian-3-yl]amino]-5,6-dimethyl-pyridazine-4-carboxylic 3-[[(3R)-1,1-dioxothian-3-yl]ami…

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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) 0.49 3 -46.31 2 7 0 113 299.352 3 ↓
Mid Mid (pH 6-8) 0.49 2.9 -53.08 1 7 -1 112 298.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-1,1-dioxothian-3-yl]amino]-5,6-dimethyl-pyridazine-4-carboxylic 3-[[(3S)-1,1-dioxothian-3-yl]ami…

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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) 0.49 3.01 -46.22 2 7 0 113 299.352 3 ↓
Mid Mid (pH 6-8) 0.49 2.9 -53.1 1 7 -1 112 298.344 3 ↓

Parameters Provided:

ring.id = 290134
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 = 290134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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