UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-N'-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-ethane-1,2-diamine (1R)-N'-cyclopropyl-1-(3,4-dihyd…

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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) -0.02 6.18 -39.31 3 4 1 49 277.388 5 ↓
Mid Mid (pH 6-8) -0.02 6.52 -131.94 4 4 2 51 278.396 5 ↓

Analogs

21954977
21954977

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Popular Name: (1S)-N'-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-ethane-1,2-diamine (1S)-N'-cyclopropyl-1-(3,4-dihyd…

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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) -0.02 6.4 -35.05 3 4 1 49 277.388 5 ↓
Mid Mid (pH 6-8) -0.02 6.82 -131.91 4 4 2 51 278.396 5 ↓

Analogs

21954977
21954977

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Popular Name: (1R)-N'-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-methyl-ethane-1,2-diamine (1R)-N'-cyclopropyl-1-(3,4-dihyd…

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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) -0.40 5.81 -38.17 3 4 1 49 263.361 4 ↓
Mid Mid (pH 6-8) -0.40 5.88 -124.69 4 4 2 51 264.369 4 ↓

Analogs

21954977
21954977

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Popular Name: (1S)-N'-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-methyl-ethane-1,2-diamine (1S)-N'-cyclopropyl-1-(3,4-dihyd…

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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) -0.40 5.84 -39.32 3 4 1 49 263.361 4 ↓
Mid Mid (pH 6-8) -0.40 6.15 -130.11 4 4 2 51 264.369 4 ↓

Analogs

21954977
21954977

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Popular Name: (1R)-N'-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-propyl-ethane-1,2-diamine (1R)-N'-cyclopropyl-1-(3,4-dihyd…

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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) 0.48 7.61 -37.53 3 4 1 49 291.415 6 ↓
Mid Mid (pH 6-8) 0.48 6.89 -126.2 4 4 2 51 292.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-propyl-ethane-1,2-diamine (1S)-N'-cyclopropyl-1-(3,4-dihyd…

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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) 0.48 7.2 -38.7 3 4 1 49 291.415 6 ↓
Mid Mid (pH 6-8) 0.48 7.54 -134.25 4 4 2 51 292.423 6 ↓

Analogs

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Popular Name: (1S)-1-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(cyclopropylamino)ethanol (1S)-1-(9-chloro-3,4-dihydro-2H-…

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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) 1.86 4.14 -44.39 3 4 1 55 284.763 4 ↓

Analogs

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Popular Name: (1R)-1-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(cyclopropylamino)ethanol (1R)-1-(9-chloro-3,4-dihydro-2H-…

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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) 1.86 4.2 -45.63 3 4 1 55 284.763 4 ↓

Analogs

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Popular Name: (2S)-1-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol (2S)-1-(cyclopropylamino)-2-(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) 1.64 4.1 -44.32 3 4 1 55 264.345 4 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-ol (2R)-1-(cyclopropylamino)-2-(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) 1.64 4.09 -43.72 3 4 1 55 264.345 4 ↓

Analogs

42250754
42250754
44130879
44130879
44130882
44130882
42246874
42246874
42246877
42246877

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Popular Name: (1R)-2-[cyclopropyl(methyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (1R)-2-[cyclopropyl(methyl)amino…

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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) 1.30 5.55 -40.91 2 4 1 43 264.345 4 ↓

Analogs

44130879
44130879
44130882
44130882
42250749
42250749
42246874
42246874
42246877
42246877

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[cyclopropyl(methyl)amino]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (1S)-2-[cyclopropyl(methyl)amino…

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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) 1.30 5.46 -39.4 2 4 1 43 264.345 4 ↓

Parameters Provided:

ring.id = 70816
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 = 70816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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