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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35501551
35501551
35501552
35501552
35501553
35501553

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Popular Name: (1S)-1-(3,4-dichlorophenyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(3,4-dichlorophenyl)-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) 4.11 8.4 -48.68 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.36 -5.6 1 3 0 30 324.207 3 ↓

Analogs

35501552
35501552
35501553
35501553
35501550
35501550

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dichlorophenyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(3,4-dichlorophenyl)-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) 4.11 8.22 -50.28 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.13 -6.36 1 3 0 30 324.207 3 ↓

Analogs

35501553
35501553
35501550
35501550
35501551
35501551

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dichlorophenyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(3,4-dichlorophenyl)-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) 4.11 8.14 -50.37 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.18 -5.62 1 3 0 30 324.207 3 ↓

Analogs

35501550
35501550
35501551
35501551
35501552
35501552

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dichlorophenyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(3,4-dichlorophenyl)-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) 4.11 8.39 -48.72 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.37 -5.88 1 3 0 30 324.207 3 ↓

Analogs

35501918
35501918
35501919
35501919
35501920
35501920

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichlorophenyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(2,5-dichlorophenyl)-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) 4.11 8.28 -40.73 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.3 -4.61 1 3 0 30 324.207 3 ↓

Analogs

35501919
35501919
35501920
35501920
35501917
35501917

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dichlorophenyl)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(2,5-dichlorophenyl)-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) 4.11 8.01 -42.23 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.42 -5.24 1 3 0 30 324.207 3 ↓

Analogs

35501920
35501920
35501917
35501917
35501918
35501918

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichlorophenyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1S)-1-(2,5-dichlorophenyl)-1-[(…

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Activity (Go SEA)

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) 4.11 7.8 -41.93 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.26 -4.77 1 3 0 30 324.207 3 ↓

Analogs

35501917
35501917
35501918
35501918
35501919
35501919

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dichlorophenyl)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methyl-methanamine (1R)-1-(2,5-dichlorophenyl)-1-[(…

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Activity (Go SEA)

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) 4.11 8.22 -41.1 2 3 1 35 325.215 3 ↓
Mid Mid (pH 6-8) 4.11 7.45 -5.11 1 3 0 30 324.207 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-methoxy-3-methyl-phenyl)methanamine (S)-[(3R)-2,3-dihydro-1,4-benzod…

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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) 1.00 5.75 -50.69 3 4 1 55 286.351 3 ↓
Hi High (pH 8-9.5) 1.00 5.42 -7.39 2 4 0 54 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-methoxy-3-methyl-phenyl)methanamine (R)-[(3R)-2,3-dihydro-1,4-benzod…

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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) 1.00 5.62 -54.82 3 4 1 55 286.351 3 ↓
Hi High (pH 8-9.5) 1.00 5.31 -7.03 2 4 0 54 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-methoxy-3-methyl-phenyl)methanamine (S)-[(3S)-2,3-dihydro-1,4-benzod…

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Activity (Go SEA)

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) 1.00 5.62 -54.9 3 4 1 55 286.351 3 ↓
Hi High (pH 8-9.5) 1.00 5.29 -8.05 2 4 0 54 285.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-methoxy-3-methyl-phenyl)methanamine (R)-[(3S)-2,3-dihydro-1,4-benzod…

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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) 1.00 5.76 -51 3 4 1 55 286.351 3 ↓
Hi High (pH 8-9.5) 1.00 5.48 -6.77 2 4 0 54 285.343 3 ↓

Parameters Provided:

ring.id = 18287
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 = 18287 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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