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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-cyclopentyl-N-methyl-1,2,3,4-tetrahydroisoquinolin-4-amine (4S)-N-cyclopentyl-N-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) 2.70 6.53 -31.02 2 2 1 16 231.363 2 ↓
Hi High (pH 8-9.5) 2.70 4.7 -2.11 1 2 0 15 230.355 2 ↓
Lo Low (pH 4.5-6) 2.70 7.89 -111.93 3 2 2 21 232.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-cyclopentyl-N-methyl-1,2,3,4-tetrahydroisoquinolin-4-amine (4R)-N-cyclopentyl-N-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) 2.70 6.5 -31.39 2 2 1 16 231.363 2 ↓
Hi High (pH 8-9.5) 2.70 4.74 -1.49 1 2 0 15 230.355 2 ↓
Lo Low (pH 4.5-6) 2.70 7.88 -111.66 3 2 2 21 232.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-cyclopentyl-N-ethyl-1,2,3,4-tetrahydroisoquinolin-4-amine (4S)-N-cyclopentyl-N-ethyl-1,2,3…

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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) 3.07 6.81 -30.23 2 2 1 16 245.39 3 ↓
Hi High (pH 8-9.5) 3.07 5.08 -1.96 1 2 0 15 244.382 3 ↓
Lo Low (pH 4.5-6) 3.07 8.14 -111.42 3 2 2 21 246.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-cyclopentyl-N-ethyl-1,2,3,4-tetrahydroisoquinolin-4-amine (4R)-N-cyclopentyl-N-ethyl-1,2,3…

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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) 3.07 6.7 -30.38 2 2 1 16 245.39 3 ↓
Hi High (pH 8-9.5) 3.07 4.76 -1.39 1 2 0 15 244.382 3 ↓
Lo Low (pH 4.5-6) 3.07 8.09 -110.68 3 2 2 21 246.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopentyl-[(4R)-1,2,3,4-tetrahydroisoquinolin-4-yl]amino]acetamide 2-[cyclopentyl-[(4R)-1,2,3,4-tet…

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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) 1.43 2.98 -35.62 4 4 1 60 274.388 4 ↓
Hi High (pH 8-9.5) 1.43 1.19 -7.6 3 4 0 58 273.38 4 ↓
Mid Mid (pH 6-8) 1.43 2.46 -47.02 4 4 1 63 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopentyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-4-yl]amino]acetamide 2-[cyclopentyl-[(4S)-1,2,3,4-tet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.43 2.95 -34.93 4 4 1 60 274.388 4 ↓
Hi High (pH 8-9.5) 1.43 1.25 -6.13 3 4 0 58 273.38 4 ↓
Mid Mid (pH 6-8) 1.43 2.56 -47.89 4 4 1 63 274.388 4 ↓

Parameters Provided:

ring.id = 332767
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 = 332767 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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