UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13131018
13131018
38174
38174
38175
38175
522705
522705

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Popular Name: (7S)-7-(4-ethoxyphenyl)-5-(p-tolyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-7-(4-ethoxyphenyl)-5-(p-tol…

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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) 3.84 10.37 -16.36 0 6 0 65 333.395 4 ↓
Mid Mid (pH 6-8) 3.84 11.37 -31.14 2 6 1 70 334.403 4 ↓
Mid Mid (pH 6-8) 3.84 10.68 -39.76 1 6 1 67 334.403 4 ↓

Analogs

13131018
13131018
38174
38174
38175
38175
522705
522705

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-ethoxyphenyl)-5-(p-tolyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-7-(4-ethoxyphenyl)-5-(p-tol…

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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) 3.84 10.8 -15.3 0 6 0 65 333.395 4 ↓
Mid Mid (pH 6-8) 3.84 11.11 -41.09 1 6 1 67 334.403 4 ↓

Analogs

13131018
13131018
38174
38174
38175
38175
522705
522705

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-ethoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-7-(4-ethoxyphenyl)-5-phenyl…

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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) 3.39 10.12 -15.48 0 6 0 65 319.368 4 ↓
Mid Mid (pH 6-8) 3.39 10.45 -41.28 1 6 1 67 320.376 4 ↓

Analogs

13131018
13131018
522601
522601
522602
522602
554073
554073

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Popular Name: (7S)-5-(3-methoxyphenyl)-7-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-5-(3-methoxyphenyl)-7-pheny…

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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) 2.99 9.52 -9.03 1 6 0 68 305.341 3 ↓
Ref Reference (pH 7) 2.99 8.74 -17.92 0 6 0 65 305.341 3 ↓
Mid Mid (pH 6-8) 2.99 9.72 -30.04 2 6 1 70 306.349 3 ↓

Analogs

13131018
13131018
522601
522601
522602
522602
554073
554073

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5-(3-methoxyphenyl)-7-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-5-(3-methoxyphenyl)-7-pheny…

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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) 2.99 9.51 -9.02 1 6 0 68 305.341 3 ↓
Ref Reference (pH 7) 2.99 9.2 -16.97 0 6 0 65 305.341 3 ↓
Mid Mid (pH 6-8) 2.99 9.73 -30.08 2 6 1 70 306.349 3 ↓

Analogs

3359457
3359457
3359459
3359459
1805473
1805473

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Popular Name: (7S)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-7-(3-methoxyphenyl)-5-(4-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) 3.05 8.83 -7.98 1 7 0 77 335.367 4 ↓
Ref Reference (pH 7) 3.05 8.05 -15.58 0 7 0 74 335.367 4 ↓
Mid Mid (pH 6-8) 3.05 9.02 -31.46 2 7 1 79 336.375 4 ↓

Analogs

3359457
3359457
3359459
3359459
1805473
1805473

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-7-(3-methoxyphenyl)-5-(4-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) 3.05 8.82 -7.96 1 7 0 77 335.367 4 ↓
Ref Reference (pH 7) 3.05 8.51 -15.31 0 7 0 74 335.367 4 ↓
Mid Mid (pH 6-8) 3.05 9.03 -31.43 2 7 1 79 336.375 4 ↓

Analogs

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Popular Name: (7S)-7-(2-chlorophenyl)-5-(3-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-7-(2-chlorophenyl)-5-(3-met…

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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) 3.62 9.16 -15.58 0 6 0 65 339.786 3 ↓
Mid Mid (pH 6-8) 3.62 10.29 -26.94 2 6 1 70 340.794 3 ↓
Mid Mid (pH 6-8) 3.62 9.5 -37.78 1 6 1 67 340.794 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-chlorophenyl)-5-(3-methoxyphenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-7-(2-chlorophenyl)-5-(3-met…

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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) 3.62 9.61 -15.9 0 6 0 65 339.786 3 ↓
Mid Mid (pH 6-8) 3.62 10.3 -26.91 2 6 1 70 340.794 3 ↓
Mid Mid (pH 6-8) 3.62 9.93 -37.95 1 6 1 67 340.794 3 ↓

Analogs

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Popular Name: (7S)-7-(2-chloro-6-fluoro-phenyl)-5-phenyl-3,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-7-(2-chloro-6-fluoro-phenyl…

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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) 3.70 10.23 -8.07 1 5 0 59 327.75 2 ↓
Ref Reference (pH 7) 3.70 9.66 -15.09 0 5 0 56 327.75 2 ↓
Mid Mid (pH 6-8) 3.71 10.43 -25.19 2 5 1 60 328.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(2-chloro-6-fluoro-phenyl)-5-phenyl-3,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-7-(2-chloro-6-fluoro-phenyl…

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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) 3.70 10.23 -8.07 1 5 0 59 327.75 2 ↓
Ref Reference (pH 7) 3.70 10.42 -14.79 0 5 0 56 327.75 2 ↓
Mid Mid (pH 6-8) 3.71 10.42 -25.18 2 5 1 60 328.758 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-7-(4-chlorophenyl)-5-(3-met…

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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) 3.67 9.26 -18.38 0 6 0 65 339.786 3 ↓
Mid Mid (pH 6-8) 3.67 10.25 -33.7 2 6 1 70 340.794 3 ↓
Mid Mid (pH 6-8) 3.67 9.6 -42.9 1 6 1 67 340.794 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-7-(4-chlorophenyl)-5-(3-met…

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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) 3.67 9.72 -17.53 0 6 0 65 339.786 3 ↓
Mid Mid (pH 6-8) 3.67 10.25 -33.68 2 6 1 70 340.794 3 ↓
Mid Mid (pH 6-8) 3.67 10.04 -43.9 1 6 1 67 340.794 3 ↓

Parameters Provided:

ring.id = 114789
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 = 114789 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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