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Analogs

4327493
4327493
4327900
4327900

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Popular Name: 6-ethylsulfanyl-3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazine 6-ethylsulfanyl-3-(3-pyridyl)-[1…

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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) 2.40 7.1 -11.82 0 5 0 56 257.322 3 ↓

Analogs

4327504
4327504
4327517
4327517

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Popular Name: (2S)-N,N-dimethyl-3-oxo-2-[[3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanamide (2S)-N,N-dimethyl-3-oxo-2-[[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) 0.46 6.95 -15.91 0 8 0 93 356.411 5 ↓
Mid Mid (pH 6-8) 1.22 5.91 -48.84 0 8 -1 99 355.403 4 ↓

Analogs

4327504
4327504
4327517
4327517

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N,N-dimethyl-3-oxo-2-[[3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]butanamide (2R)-N,N-dimethyl-3-oxo-2-[[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) 0.46 7.01 -15.75 0 8 0 93 356.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-3-(2-methoxy-3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazine 6-chloro-3-(2-methoxy-3-pyridyl)…

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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) 2.28 4.38 -14.11 0 6 0 65 261.672 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6-methyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)pyridin-3-amine 5-(6-methyl-[1,2,4]triazolo[3,4-…

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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) 0.76 3.63 -15.62 2 6 0 82 226.243 1 ↓
Lo Low (pH 4.5-6) 0.76 4.08 -38.82 3 6 1 83 227.251 1 ↓

Parameters Provided:

ring.id = 99753
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrcn = adwords
iosrct = adnet
iocnl1 = google_adsense
iocnl3 = legacy

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 = 99753 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=99753&filter.purchasability=annotated

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