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Analogs

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Popular Name: N,N-dimethyl-2-[4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]thiazol-2-yl]a N,N-dimethyl-2-[4-[(3-methyl-6,8…

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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) -1.29 7.01 -57.97 1 7 1 68 321.43 4 ↓
Hi High (pH 8-9.5) -1.29 4.74 -24.91 0 7 0 67 320.422 4 ↓

Analogs

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Popular Name: N-ethyl-N-[4-[(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]thiazol-2-yl]ace N-ethyl-N-[4-[(3-isopropyl-6,8-d…

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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) 0.91 9.91 -56.22 1 7 1 68 349.484 5 ↓
Hi High (pH 8-9.5) 0.91 7.68 -25.12 0 7 0 67 348.476 5 ↓

Analogs

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Popular Name: N-[4-[(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]thiazol-2-yl]acetamide N-[4-[(3-isopropyl-6,8-dihydro-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) 0.28 4.85 -19.13 1 7 0 76 320.422 4 ↓
Mid Mid (pH 6-8) 0.28 7.11 -57.34 2 7 1 77 321.43 4 ↓

Analogs

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Popular Name: N-[4-[(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]thiazol-2-yl]-N-methyl-a N-[4-[(3-isopropyl-6,8-dihydro-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) 0.53 8.82 -57.61 1 7 1 68 335.457 4 ↓
Hi High (pH 8-9.5) 0.53 6.58 -19.68 0 7 0 67 334.449 4 ↓

Analogs

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Popular Name: 2-[4-[(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]thiazol-2-yl]-N,N-dimeth 2-[4-[(3-isopropyl-6,8-dihydro-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) -0.24 8.04 -57.73 1 7 1 68 349.484 5 ↓
Hi High (pH 8-9.5) -0.24 5.78 -24.31 0 7 0 67 348.476 5 ↓

Parameters Provided:

ring.id = 351570
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 = 351570 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=351570&filter.purchasability=annotated

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