UCSF
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Analogs

42393328
42393328
42393331
42393331

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Popular Name: (2S)-1-(8-amino-5-isoquinolyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2S)-1-(8-amino-5-isoquinolyl)-N…

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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) 0.84 5.9 -41.98 3 5 1 64 285.371 2 ↓
Mid Mid (pH 6-8) 0.84 5.46 -12.04 2 5 0 62 284.363 2 ↓

Analogs

42393328
42393328
42393331
42393331

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(8-amino-5-isoquinolyl)-N,N-dimethyl-pyrrolidine-2-carboxamide (2R)-1-(8-amino-5-isoquinolyl)-N…

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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) 0.84 5.97 -41.39 3 5 1 64 285.371 2 ↓
Mid Mid (pH 6-8) 0.84 5.51 -11.72 2 5 0 62 284.363 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-amine 5-[(3R)-3-(dimethylamino)pyrroli…

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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) 1.69 6.91 -79.48 4 4 2 48 258.369 2 ↓
Hi High (pH 8-9.5) 1.69 4.04 -5.83 2 4 0 45 256.353 2 ↓
Mid Mid (pH 6-8) 1.69 6.45 -39.23 3 4 1 47 257.361 2 ↓

Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]isoquinolin-8-amine 5-[(3S)-3-(dimethylamino)pyrroli…

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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) 1.69 6.92 -78.44 4 4 2 48 258.369 2 ↓
Hi High (pH 8-9.5) 1.69 4.08 -5.81 2 4 0 45 256.353 2 ↓
Mid Mid (pH 6-8) 1.69 6.46 -39.22 3 4 1 47 257.361 2 ↓

Analogs

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Popular Name: 5-[(3R)-3-(diethylamino)pyrrolidin-1-yl]isoquinolin-8-amine 5-[(3R)-3-(diethylamino)pyrrolid…

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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 7.97 -78.32 4 4 2 48 286.423 4 ↓
Hi High (pH 8-9.5) 2.44 5.47 -5.38 2 4 0 45 284.407 4 ↓
Mid Mid (pH 6-8) 2.44 7.51 -37.02 3 4 1 47 285.415 4 ↓

Analogs

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Popular Name: 5-[(3S)-3-(diethylamino)pyrrolidin-1-yl]isoquinolin-8-amine 5-[(3S)-3-(diethylamino)pyrrolid…

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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 7.97 -77.15 4 4 2 48 286.423 4 ↓
Hi High (pH 8-9.5) 2.44 5.35 -5.5 2 4 0 45 284.407 4 ↓
Mid Mid (pH 6-8) 2.44 7.5 -36.93 3 4 1 47 285.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(8-nitro-5-isoquinolyl)pyrrolidine-2-carboxamide (2R)-1-(8-nitro-5-isoquinolyl)py…

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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) 1.70 4.76 -12.16 2 7 0 105 286.291 3 ↓

Parameters Provided:

ring.id = 64360
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 = 64360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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