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Analogs

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Popular Name: (7Z)-3-[2-(4-fluorophenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxaz (7Z)-3-[2-(4-fluorophenyl)ethyl]…

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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) 5.09 10.24 -10.36 0 4 0 43 421.493 4 ↓
Lo Low (pH 4.5-6) 5.09 13.1 -57.32 1 4 1 44 422.501 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]ben (7Z)-3-[2-(3,4-dimethoxyphenyl)e…

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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) 4.57 9.37 -13.4 0 6 0 61 463.555 6 ↓
Mid Mid (pH 6-8) 4.57 12.23 -59.16 1 6 1 62 464.563 6 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-methoxyphenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxa (7Z)-3-[2-(4-methoxyphenyl)ethyl…

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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) 4.98 9.47 -10.55 0 5 0 52 433.529 5 ↓
Mid Mid (pH 6-8) 4.98 12.34 -54.71 1 5 1 53 434.537 5 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-chlorophenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxaz (7Z)-3-[2-(4-chlorophenyl)ethyl]…

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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) 5.61 10.69 -9.63 0 4 0 43 437.948 4 ↓
Lo Low (pH 4.5-6) 5.61 13.56 -56.1 1 4 1 44 438.956 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benz (7Z)-3-[2-(2,4-dichlorophenyl)et…

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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) 6.21 11.09 -9.95 0 4 0 43 472.393 4 ↓
Lo Low (pH 4.5-6) 6.21 13.96 -53.79 1 4 1 44 473.401 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2-chlorophenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxaz (7Z)-3-[2-(2-chlorophenyl)ethyl]…

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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) 5.56 10.58 -9.65 0 4 0 43 437.948 4 ↓
Lo Low (pH 4.5-6) 5.56 13.45 -49.67 1 4 1 44 438.956 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2-methoxyphenyl)ethyl]-9-methyl-7-(2-thienylmethylene)-2,4-dihydrofuro[3,2-g][1,3]benzoxa (7Z)-3-[2-(2-methoxyphenyl)ethyl…

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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) 4.94 9.53 -10.19 0 5 0 52 433.529 5 ↓
Lo Low (pH 4.5-6) 4.94 12.4 -48.85 1 5 1 53 434.537 5 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-fluorophenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2-g][1 (7Z)-3-[2-(4-fluorophenyl)ethyl]…

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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) 5.47 10.83 -10.41 0 4 0 43 435.52 4 ↓
Lo Low (pH 4.5-6) 5.47 13.71 -57.45 1 4 1 44 436.528 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2 (7Z)-3-[2-(3,4-dimethoxyphenyl)e…

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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) 4.95 9.96 -13.49 0 6 0 61 477.582 6 ↓
Mid Mid (pH 6-8) 4.95 12.84 -59.25 1 6 1 62 478.59 6 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-methoxyphenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2-g][ (7Z)-3-[2-(4-methoxyphenyl)ethyl…

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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) 5.36 10.07 -10.62 0 5 0 52 447.556 5 ↓
Mid Mid (pH 6-8) 5.36 12.94 -54.81 1 5 1 53 448.564 5 ↓

Analogs

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Popular Name: (7Z)-3-[2-(4-chlorophenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2-g][1 (7Z)-3-[2-(4-chlorophenyl)ethyl]…

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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) 5.98 11.29 -9.71 0 4 0 43 451.975 4 ↓
Lo Low (pH 4.5-6) 5.98 14.16 -56.11 1 4 1 44 452.983 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2- (7Z)-3-[2-(2,4-dichlorophenyl)et…

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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) 6.59 11.68 -10.1 0 4 0 43 486.42 4 ↓
Lo Low (pH 4.5-6) 6.59 14.57 -53.91 1 4 1 44 487.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7Z)-3-[2-(2-chlorophenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2-g][1 (7Z)-3-[2-(2-chlorophenyl)ethyl]…

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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) 5.93 11.17 -9.73 0 4 0 43 451.975 4 ↓
Lo Low (pH 4.5-6) 5.93 14.06 -49.64 1 4 1 44 452.983 4 ↓

Analogs

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Popular Name: (7Z)-3-[2-(2-methoxyphenyl)ethyl]-9-methyl-7-[(3-methyl-2-thienyl)methylene]-2,4-dihydrofuro[3,2-g][ (7Z)-3-[2-(2-methoxyphenyl)ethyl…

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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) 5.31 10.12 -10.3 0 5 0 52 447.556 5 ↓
Lo Low (pH 4.5-6) 5.31 13.01 -48.87 1 5 1 53 448.564 5 ↓

Parameters Provided:

ring.id = 550642
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 = 550642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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