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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4-propanoylpiperazin-1-yl)methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin-4-one 2-[(4-propanoylpiperazin-1-yl)me…

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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) 1.92 6.48 -18.2 1 6 0 69 360.483 3 ↓
Mid Mid (pH 6-8) 1.92 7.91 -76.98 2 6 1 70 361.491 3 ↓

Analogs

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Popular Name: 2-[[4-(3-chloropropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin 2-[[4-(3-chloropropanoyl)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) 1.92 7.08 -16.39 1 6 0 69 394.928 4 ↓
Mid Mid (pH 6-8) 1.92 8.54 -77.88 2 6 1 70 395.936 4 ↓

Analogs

25748425
25748425

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Popular Name: 2-[[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrim 2-[[4-(2,2-dimethylpropanoyl)pip…

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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) 2.74 7.14 -18.09 1 6 0 69 388.537 3 ↓
Mid Mid (pH 6-8) 2.74 8.57 -78.44 2 6 1 70 389.545 3 ↓

Analogs

36156075
36156075

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Popular Name: 2-[[(3R)-3-methylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-[[(3R)-3-methylpiperazin-1-yl]…

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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) 1.81 5.11 -47.14 3 5 1 66 319.454 2 ↓
Hi High (pH 8-9.5) 1.81 3.82 -10.36 2 5 0 61 318.446 2 ↓

Analogs

36156073
36156073

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Popular Name: 2-[[(3S)-3-methylpiperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-[[(3S)-3-methylpiperazin-1-yl]…

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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) 1.81 5.11 -47.19 3 5 1 66 319.454 2 ↓
Hi High (pH 8-9.5) 1.81 3.82 -10.43 2 5 0 61 318.446 2 ↓

Analogs

36161318
36161318
36161334
36161334
36161337
36161337
35744607
35744607
35744608
35744608

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Popular Name: (7R)-2-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin (7R)-2-[(4-ethylpiperazin-1-yl)m…

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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) 2.57 7.93 -43.67 2 5 1 53 347.508 3 ↓
Mid Mid (pH 6-8) 2.57 7.88 -48.88 2 5 1 53 347.508 3 ↓
Mid Mid (pH 6-8) 2.57 5.64 -10.19 1 5 0 52 346.5 3 ↓

Analogs

36161334
36161334
36161337
36161337
35744607
35744607
35744608
35744608
36161314
36161314

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Popular Name: (7S)-2-[(4-ethylpiperazin-1-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin (7S)-2-[(4-ethylpiperazin-1-yl)m…

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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) 2.57 7.93 -43.67 2 5 1 53 347.508 3 ↓
Mid Mid (pH 6-8) 2.57 7.88 -48.84 2 5 1 53 347.508 3 ↓
Mid Mid (pH 6-8) 2.57 5.64 -10.2 1 5 0 52 346.5 3 ↓

Analogs

36161337
36161337
35744607
35744607
35744608
35744608
36161314
36161314
36161318
36161318

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Popular Name: (7R)-7-methyl-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one (7R)-7-methyl-2-(piperazin-1-ylm…

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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) 1.60 5.01 -48.77 3 5 1 66 319.454 2 ↓
Hi High (pH 8-9.5) 1.60 3.66 -9.84 2 5 0 61 318.446 2 ↓

Analogs

35744607
35744607
35744608
35744608
36161314
36161314
36161318
36161318
36161334
36161334

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-2-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one (7S)-7-methyl-2-(piperazin-1-ylm…

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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) 1.60 5.01 -48.77 3 5 1 66 319.454 2 ↓
Hi High (pH 8-9.5) 1.60 3.66 -9.85 2 5 0 61 318.446 2 ↓

Analogs

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Popular Name: (7R)-2-[(1R)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-benzothiop (7R)-2-[(1R)-1-[4-(2,2-difluoroe…

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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) 3.33 6.26 -11.93 1 5 0 52 396.507 4 ↓
Mid Mid (pH 6-8) 3.33 8.37 -46.48 2 5 1 53 397.515 4 ↓

Analogs

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Popular Name: (7S)-2-[(1R)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-benzothiop (7S)-2-[(1R)-1-[4-(2,2-difluoroe…

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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) 3.33 6.27 -11.93 1 5 0 52 396.507 4 ↓
Mid Mid (pH 6-8) 3.33 8.37 -46.45 2 5 1 53 397.515 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[(1S)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-benzothiop (7R)-2-[(1S)-1-[4-(2,2-difluoroe…

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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) 3.33 6.26 -10.94 1 5 0 52 396.507 4 ↓
Mid Mid (pH 6-8) 3.33 8.36 -44.95 2 5 1 53 397.515 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[(1S)-1-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-benzothiop (7S)-2-[(1S)-1-[4-(2,2-difluoroe…

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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) 3.33 6.26 -10.95 1 5 0 52 396.507 4 ↓
Mid Mid (pH 6-8) 3.33 8.36 -44.97 2 5 1 53 397.515 4 ↓

Parameters Provided:

ring.id = 23457
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 = 23457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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