UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-cycloheptyl-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-cycloheptyl-4,5,6,7-tetra…

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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) 3.60 8.73 -36.79 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4S)-N-cycloheptyl-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-cycloheptyl-4,5,6,7-tetra…

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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) 3.60 8.17 -38.1 2 1 1 17 250.431 2 ↓

Analogs

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Popular Name: (4S)-4-(cycloheptylamino)-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4S)-4-(cycloheptylamino)-6,7-di…

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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) 4.36 7.44 -4.92 1 2 0 36 274.433 2 ↓
Lo Low (pH 4.5-6) 4.36 8.2 -39.31 2 2 1 40 275.441 2 ↓

Analogs

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Popular Name: (4R)-4-(cycloheptylamino)-6,7-dihydro-5H-benzothiophene-4-carbonitrile (4R)-4-(cycloheptylamino)-6,7-di…

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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) 4.36 7.56 -6.04 1 2 0 36 274.433 2 ↓
Lo Low (pH 4.5-6) 4.36 8.44 -40.82 2 2 1 40 275.441 2 ↓

Analogs

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Popular Name: (4S)-4-(cycloheptylamino)-6,7-dihydro-5H-benzothiophene-4-carboxamide (4S)-4-(cycloheptylamino)-6,7-di…

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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) 3.30 4.95 -40.37 4 3 1 60 293.456 3 ↓
Hi High (pH 8-9.5) 3.30 4.23 -6.63 3 3 0 55 292.448 3 ↓

Analogs

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Popular Name: (4R)-4-(cycloheptylamino)-6,7-dihydro-5H-benzothiophene-4-carboxamide (4R)-4-(cycloheptylamino)-6,7-di…

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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) 3.30 5.1 -42.9 4 3 1 60 293.456 3 ↓
Hi High (pH 8-9.5) 3.30 4.06 -6.4 3 3 0 55 292.448 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanol (1S,2R)-2-[[(4R)-4,5,6,7-tetrahy…

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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) 2.45 5.7 -33.7 3 2 1 37 266.43 2 ↓
Hi High (pH 8-9.5) 2.45 4.78 -3.64 2 2 0 32 265.422 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanol (1S,2R)-2-[[(4S)-4,5,6,7-tetrahy…

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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) 2.45 5.1 -34.83 3 2 1 37 266.43 2 ↓
Hi High (pH 8-9.5) 2.45 4.63 -3.24 2 2 0 32 265.422 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanol (1S,2S)-2-[[(4R)-4,5,6,7-tetrahy…

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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) 2.45 5.19 -32.65 3 2 1 37 266.43 2 ↓
Hi High (pH 8-9.5) 2.45 4.92 -3.77 2 2 0 32 265.422 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanol (1S,2S)-2-[[(4S)-4,5,6,7-tetrahy…

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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) 2.45 5.88 -32.76 3 2 1 37 266.43 2 ↓
Hi High (pH 8-9.5) 2.45 4.92 -3.83 2 2 0 32 265.422 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(4R)-4,5,6,7-tetrahy…

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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) 3.25 9.04 -42.31 2 2 1 40 275.441 2 ↓
Hi High (pH 8-9.5) 3.25 8.25 -7.85 1 2 0 36 274.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(4S)-4,5,6,7-tetrahy…

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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) 3.25 8.44 -42.5 2 2 1 40 275.441 2 ↓
Hi High (pH 8-9.5) 3.25 8.08 -6.58 1 2 0 36 274.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(4R)-4,5,6,7-tetrahy…

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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) 3.25 8.45 -36.46 2 2 1 40 275.441 2 ↓
Hi High (pH 8-9.5) 3.25 8.49 -7.03 1 2 0 36 274.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(4S)-4,5,6,7-tetrahy…

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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) 3.25 9.13 -39.96 2 2 1 40 275.441 2 ↓
Hi High (pH 8-9.5) 3.25 8.48 -7.06 1 2 0 36 274.433 2 ↓

Parameters Provided:

ring.id = 210548
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 = 210548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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