UCSF
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Analogs

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Popular Name: (3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline (3R)-3-[5-(trifluoromethyl)-1H-i…

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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 4.51 -4.62 2 3 0 41 267.254 2 ↓
Lo Low (pH 4.5-6) 2.30 5.09 -35.41 3 3 1 42 268.262 2 ↓

Analogs

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Popular Name: (3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline (3S)-3-[5-(trifluoromethyl)-1H-i…

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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 4.8 -5.09 2 3 0 41 267.254 2 ↓
Lo Low (pH 4.5-6) 2.30 5.08 -34.73 3 3 1 42 268.262 2 ↓

Analogs

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Popular Name: (3S)-3-(4,5-dimethyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(4,5-dimethyl-1H-imidazol…

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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) 1.61 5.19 -28.05 3 3 1 42 228.319 1 ↓
Hi High (pH 8-9.5) 1.61 4.97 -7.46 2 3 0 41 227.311 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4,5-dimethyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(4,5-dimethyl-1H-imidazol…

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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) 1.61 5.27 -27.89 3 3 1 42 228.319 1 ↓
Hi High (pH 8-9.5) 1.61 4.7 -6.5 2 3 0 41 227.311 1 ↓

Analogs

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Popular Name: (3S)-3-(4-ethyl-5-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(4-ethyl-5-propyl-1H-imid…

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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) 3.26 7.44 -27.99 3 3 1 42 270.4 4 ↓

Analogs

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Popular Name: (3R)-3-(4-ethyl-5-propyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(4-ethyl-5-propyl-1H-imid…

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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) 3.26 7.47 -27.95 3 3 1 42 270.4 4 ↓

Analogs

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Popular Name: (3S)-3-(5-tert-butyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (3S)-3-(5-tert-butyl-1H-imidazol…

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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) 3.11 6.47 -29.08 3 3 1 42 256.373 2 ↓
Hi High (pH 8-9.5) 3.11 6.38 -6.77 2 3 0 41 255.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(5-tert-butyl-1H-imidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline (3R)-3-(5-tert-butyl-1H-imidazol…

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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) 3.11 6.5 -29.38 3 3 1 42 256.373 2 ↓
Hi High (pH 8-9.5) 3.11 6.08 -5.75 2 3 0 41 255.365 2 ↓

Analogs

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

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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) 2.44 5.96 -29.29 3 3 1 42 242.346 2 ↓
Hi High (pH 8-9.5) 2.44 5.71 -7.11 2 3 0 41 241.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.44 5.99 -29.51 3 3 1 42 242.346 2 ↓
Hi High (pH 8-9.5) 2.44 5.42 -6.15 2 3 0 41 241.338 2 ↓

Parameters Provided:

ring.id = 122013
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 = 122013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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