UCSF
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Analogs

38005556
38005556
42880270
42880270

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)methanamine N-(1,3-benzodioxol-5-ylmethyl)-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) 1.54 4.42 -53.88 3 5 1 64 260.317 4 ↓
Hi High (pH 8-9.5) 1.54 3.05 -10.48 2 5 0 59 259.309 4 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methanamine N-(1,3-benzodioxol-5-ylmethyl)-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) 1.56 4.01 -50.8 2 6 1 62 290.343 5 ↓
Hi High (pH 8-9.5) 1.56 2.66 -10.04 1 6 0 58 289.335 5 ↓

Analogs

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Popular Name: 4-[[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]methyl]-5-isopropyl-N,N,2-trimethyl-pyrazol-3-amine 4-[[[(1S)-1-(1,3-benzodioxol-5-y…

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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) 3.23 7.54 -28.62 2 6 1 53 345.467 6 ↓
Hi High (pH 8-9.5) 3.23 7.43 -7.52 1 6 0 52 344.459 6 ↓
Mid Mid (pH 6-8) 3.23 8.54 -47.29 2 6 1 56 345.467 6 ↓

Analogs

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Popular Name: 4-[[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]methyl]-5-isopropyl-N,N,2-trimethyl-pyrazol-3-amine 4-[[[(1R)-1-(1,3-benzodioxol-5-y…

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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) 3.23 7.54 -30.09 2 6 1 53 345.467 6 ↓
Hi High (pH 8-9.5) 3.23 7.42 -8.14 1 6 0 52 344.459 6 ↓
Mid Mid (pH 6-8) 3.23 8.55 -47.12 2 6 1 56 345.467 6 ↓

Analogs

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Popular Name: 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-isobutyl-N,N,5-trimethyl-pyrazol-3-amine 4-[(1,3-benzodioxol-5-ylmethylam…

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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) 2.73 8.35 -49.53 2 6 1 56 345.467 7 ↓
Hi High (pH 8-9.5) 2.73 7.67 -30.82 2 6 1 53 345.467 7 ↓
Hi High (pH 8-9.5) 2.73 7.19 -9.01 1 6 0 52 344.459 7 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 0.40 2.64 -61.31 3 6 1 67 289.359 5 ↓
Mid Mid (pH 6-8) 0.40 4.34 -133.32 4 6 2 68 290.367 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine (1S)-1-(1,3-benzodioxol-5-yl)-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) 0.40 2.4 -53.54 3 6 1 67 289.359 5 ↓
Mid Mid (pH 6-8) 0.40 4.36 -135.15 4 6 2 68 290.367 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(1-tert-butylpyrazol-4-yl)methanamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.35 6.73 -52.43 2 5 1 53 288.371 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(3-isopropyl-1-methyl-pyrazol-4-yl)methanamine N-(1,3-benzodioxol-5-ylmethyl)-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) 2.44 6.55 -54.58 2 5 1 53 288.371 5 ↓
Hi High (pH 8-9.5) 2.44 5.18 -10.24 1 5 0 48 287.363 5 ↓

Parameters Provided:

ring.id = 113887
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 = 113887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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