UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500481
35500481
14195956
14195956
14195957
14195957

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Popular Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]a N-[(6R)-3-cyano-6-methyl-4,5,6,7…

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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) 4.34 9.85 -9.06 1 5 0 59 412.534 4 ↓

Analogs

35500479
35500479

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Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]a N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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) 4.34 9.85 -9.03 1 5 0 59 412.534 4 ↓

Analogs

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Popular Name: 2-[[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide 2-[[2-[4-(4-acetylphenyl)piperaz…

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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) 2.71 5.42 -17.44 3 7 0 96 440.569 6 ↓

Analogs

16626985
16626985
26337240
26337240

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Popular Name: 2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamid 2-[[2-[4-(2-methoxyphenyl)pipera…

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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) 2.82 4.82 -13.15 3 7 0 88 428.558 6 ↓

Analogs

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Popular Name: ethyl 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) 5.02 11.71 -11.43 1 7 0 71 499.677 9 ↓

Analogs

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Popular Name: ethyl 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) 5.02 11.69 -11.6 1 7 0 71 499.677 9 ↓

Analogs

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Popular Name: ethyl 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) 5.02 11.71 -10.29 1 7 0 71 499.677 9 ↓

Analogs

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Popular Name: ethyl 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) 5.02 11.69 -11.63 1 7 0 71 499.677 9 ↓

Analogs

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Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]a N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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) 4.38 9.4 -9.62 1 5 0 59 412.534 4 ↓
Lo Low (pH 4.5-6) 4.38 11.56 -53.42 2 5 1 61 413.542 4 ↓

Analogs

37078357
37078357
39972041
39972041
16588511
16588511
5332886
5332886
5332887
5332887

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Popular Name: methyl methyl

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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) 4.35 8.96 -12.49 1 7 0 71 457.596 7 ↓

Analogs

39972041
39972041
16588511
16588511
37078354
37078354
5332886
5332886

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Popular Name: methyl methyl

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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) 4.35 8.96 -12.48 1 7 0 71 457.596 7 ↓

Analogs

9222651
9222651
9222652
9222652
36408692
36408692

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Popular Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl] N-[(6S)-3-cyano-6-methyl-4,5,6,7…

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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) 4.25 8.64 -10.15 1 6 0 69 424.57 5 ↓
Lo Low (pH 4.5-6) 4.25 10.79 -50.47 2 6 1 70 425.578 5 ↓

Analogs

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Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide N-(3-cyano-4,5,6,7-tetrahydroben…

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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) 4.13 9.47 -9.19 1 6 0 69 424.57 6 ↓

Analogs

21131068
21131068

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Popular Name: N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide N-(3-cyano-4,5,6,7-tetrahydroben…

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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) 3.27 5.86 -10.71 2 6 0 80 396.516 4 ↓

Parameters Provided:

ring.id = 18133
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 = 18133 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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