UCSF
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Analogs

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Popular Name: (Z)-3-(ethylamino)-1-(9H-fluoren-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one (Z)-3-(ethylamino)-1-(9H-fluoren…

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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) -1.01 13.73 -42.15 1 3 0 33 372.493 5 ↓
Lo Low (pH 4.5-6) -1.01 13.12 -31.92 1 3 1 33 373.501 5 ↓

Analogs

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Popular Name: (Z)-3-(ethylamino)-1-(9H-fluoren-2-yl)-2-(3-hydroxypyridin-1-ium-1-yl)-3-sulfanyl-prop-2-en-1-one (Z)-3-(ethylamino)-1-(9H-fluoren…

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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) -0.31 11.63 -49.31 1 4 -1 56 387.484 5 ↓
Lo Low (pH 4.5-6) -0.31 11.03 -20.17 1 4 0 56 388.492 5 ↓

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Popular Name: (Z)-3-(allylamino)-1-(9H-fluoren-2-yl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one (Z)-3-(allylamino)-1-(9H-fluoren…

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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) -0.74 14.28 -41.75 1 3 0 33 384.504 6 ↓
Mid Mid (pH 6-8) -0.74 13.67 -31.92 1 3 1 33 385.512 6 ↓

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Popular Name: (Z)-1-(9H-fluoren-2-yl)-3-(methylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one (Z)-1-(9H-fluoren-2-yl)-3-(methy…

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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) -1.38 12.65 -22.56 1 3 0 33 358.466 4 ↓
Mid Mid (pH 6-8) -1.38 12.3 -32.76 1 3 1 33 359.474 4 ↓
Mid Mid (pH 6-8) -1.38 12.27 -31.21 1 3 1 33 359.474 4 ↓

Analogs

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Popular Name: (Z)-1-(9H-fluoren-2-yl)-3-(propylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one (Z)-1-(9H-fluoren-2-yl)-3-(propy…

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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) -0.50 14.49 -42.12 1 3 0 33 386.52 6 ↓
Lo Low (pH 4.5-6) -0.50 13.86 -31.98 1 3 1 33 387.528 6 ↓

Parameters Provided:

ring.id = 381923
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 = 381923 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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