UCSF
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Analogs

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Popular Name: (1S)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1S)-1-(5-ethyl-2-methyl-1,2,4-t…

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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) 1.55 5.19 -9.11 1 4 0 43 242.326 2 ↓
Mid Mid (pH 6-8) 1.55 6.53 -43.98 2 4 1 47 243.334 2 ↓

Analogs

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Popular Name: (1R)-1-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1R)-1-(5-ethyl-2-methyl-1,2,4-t…

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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) 1.55 5.24 -7.69 1 4 0 43 242.326 2 ↓
Mid Mid (pH 6-8) 1.55 6.54 -43.38 2 4 1 47 243.334 2 ↓

Analogs

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Popular Name: (1S)-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1S)-1-(2-methyl-5-propyl-1,2,4-…

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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) 2.06 5.96 -8.92 1 4 0 43 256.353 3 ↓
Mid Mid (pH 6-8) 2.06 7.3 -43.89 2 4 1 47 257.361 3 ↓

Analogs

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Popular Name: (1R)-1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1R)-1-(2-methyl-5-propyl-1,2,4-…

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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) 2.06 6.01 -7.46 1 4 0 43 256.353 3 ↓
Mid Mid (pH 6-8) 2.06 7.31 -43.26 2 4 1 47 257.361 3 ↓

Analogs

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Popular Name: (1S)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1S)-1-(5-isopropyl-2-methyl-1,2…

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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) 2.04 5.64 -9.03 1 4 0 43 256.353 2 ↓
Mid Mid (pH 6-8) 2.04 6.97 -43.68 2 4 1 47 257.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1R)-1-(5-isopropyl-2-methyl-1,2…

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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) 2.04 5.69 -7.61 1 4 0 43 256.353 2 ↓
Mid Mid (pH 6-8) 2.04 6.99 -43.14 2 4 1 47 257.361 2 ↓

Analogs

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Popular Name: (1S)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1S)-1-(5-tert-butyl-2-methyl-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) 2.70 6.19 -8.83 1 4 0 43 270.38 2 ↓
Mid Mid (pH 6-8) 2.70 7.53 -43.69 2 4 1 47 271.388 2 ↓

Analogs

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Popular Name: (1R)-1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1R)-1-(5-tert-butyl-2-methyl-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) 2.70 6.24 -7.44 1 4 0 43 270.38 2 ↓
Mid Mid (pH 6-8) 2.70 7.55 -43.12 2 4 1 47 271.388 2 ↓

Analogs

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Popular Name: (1S)-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1S)-1-(5-isobutyl-2-methyl-1,2,…

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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) 2.30 6.42 -8.68 1 4 0 43 270.38 3 ↓
Mid Mid (pH 6-8) 2.30 7.75 -43.52 2 4 1 47 271.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroisoquinoline (1R)-1-(5-isobutyl-2-methyl-1,2,…

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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) 2.30 6.46 -7.24 1 4 0 43 270.38 3 ↓
Mid Mid (pH 6-8) 2.30 7.77 -42.9 2 4 1 47 271.388 3 ↓

Parameters Provided:

ring.id = 143459
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 = 143459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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