UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.75 4.43 -50.24 3 4 1 49 291.415 6 ↓
Mid Mid (pH 6-8) 1.75 6.72 -132.76 4 4 2 51 292.423 6 ↓

Analogs

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

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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) 1.75 4.83 -49.14 3 4 1 49 291.415 6 ↓
Mid Mid (pH 6-8) 1.75 6.75 -133.15 4 4 2 51 292.423 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylmethylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol (2S)-2-(cyclopropylmethylamino)-…

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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) 2.14 4.62 -40.77 3 4 1 55 278.372 5 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylmethylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol (2R)-2-(cyclopropylmethylamino)-…

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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) 2.14 4.6 -40.51 3 4 1 55 278.372 5 ↓

Analogs

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Popular Name: (2S)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(cyclopropylmethylamino)ethanol (2S)-2-(9-bromo-3,4-dihydro-2H-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) 2.63 4.94 -44.81 3 4 1 55 343.241 5 ↓

Analogs

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Popular Name: (2R)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(cyclopropylmethylamino)ethanol (2R)-2-(9-bromo-3,4-dihydro-2H-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) 2.63 4.94 -43.89 3 4 1 55 343.241 5 ↓

Analogs

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Popular Name: (2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(cyclopropylmethylamino)ethanol (2S)-2-(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) 2.50 4.83 -45.13 3 4 1 55 298.79 5 ↓

Analogs

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Popular Name: (2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(cyclopropylmethylamino)ethanol (2R)-2-(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) 2.50 4.83 -44.13 3 4 1 55 298.79 5 ↓

Analogs

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

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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) 1.70 4.28 -43.43 3 4 1 55 264.345 5 ↓

Analogs

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

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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) 1.70 4.28 -42.55 3 4 1 55 264.345 5 ↓

Parameters Provided:

ring.id = 325001
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 = 325001 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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