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Analogs

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Popular Name: N-[(3-aminophenyl)methyl]-1,3-benzodioxole-5-carboxamide N-[(3-aminophenyl)methyl]-1,3-be…

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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) 1.47 3.17 -10.75 3 5 0 74 270.288 3 ↓

Analogs

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Popular Name: 6-hydroxy-N-[(1S)-1-[3-(methanesulfonamido)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide 6-hydroxy-N-[(1S)-1-[3-(methanes…

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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) 2.65 1.43 -46.42 2 8 -1 116 377.398 5 ↓
Lo Low (pH 4.5-6) 2.65 1.4 -17.06 3 8 0 114 378.406 5 ↓

Analogs

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Popular Name: 6-hydroxy-N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-1,3-benzodioxole-5-carboxamide 6-hydroxy-N-[(1R)-1-[3-(methanes…

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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) 2.65 1.44 -47.5 2 8 -1 116 377.398 5 ↓
Lo Low (pH 4.5-6) 2.65 1.39 -17.37 3 8 0 114 378.406 5 ↓

Analogs

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Popular Name: N-(3-amino-3-oxo-propyl)-N-benzyl-1,3-benzodioxole-5-carboxamide N-(3-amino-3-oxo-propyl)-N-benzy…

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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) 1.20 4.62 -15.76 2 6 0 82 326.352 6 ↓

Analogs

7124582
7124582

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Popular Name: N-ethyl-N-[(3-fluoro-4-methoxy-phenyl)methyl]-1,3-benzodioxole-5-carboxamide N-ethyl-N-[(3-fluoro-4-methoxy-p…

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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) 2.72 7.27 -17.69 0 5 0 48 331.343 5 ↓

Analogs

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Popular Name: 7-chloro-N-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]-1,3-benzodioxole-5-carboxamide 7-chloro-N-[[4-(difluoromethoxy)…

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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 5.29 -12.49 1 6 0 66 385.75 6 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxole-5-carbonyl-benzyl-amino)propanoic 3-(1,3-benzodioxole-5-carbonyl-b…

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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) 1.71 7.68 -50.02 0 6 -1 79 326.328 6 ↓

Analogs

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Popular Name: 3-[benzyl-(7-chloro1,3-benzodioxole-5-carbonyl)amino]propanoic 3-[benzyl-(7-chloro1,3-benzodiox…

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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) 2.32 8.19 -45.64 0 6 -1 79 360.773 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)-3-dimethylamino-propyl]-1,3-benzodioxole-5-carboxamide N-[(1R)-1-(4-chlorophenyl)-3-dim…

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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) 2.68 8.56 -42.46 2 5 1 52 361.849 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)-3-dimethylamino-propyl]-1,3-benzodioxole-5-carboxamide N-[(1S)-1-(4-chlorophenyl)-3-dim…

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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) 2.68 8.56 -41.74 2 5 1 52 361.849 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.17 6.68 -21.15 1 8 0 92 387.388 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.17 5.9 -18.56 1 8 0 92 387.388 8 ↓

Analogs

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Popular Name: 7-chloro-N-[(4-ethylphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide 7-chloro-N-[(4-ethylphenyl)methy…

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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) 3.71 8.98 -9.26 0 4 0 39 331.799 4 ↓

Analogs

25387073
25387073
25387078
25387078

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Popular Name: N-[(2-chloro-6-fluoro-phenyl)methyl]-N-methyl-6-nitro-1,3-benzodioxole-5-carboxamide N-[(2-chloro-6-fluoro-phenyl)met…

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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) 2.83 8.65 -14.31 0 7 0 85 366.732 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.02 8.52 -12.81 0 6 0 65 341.363 7 ↓

Analogs

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Popular Name: N-[(4-cyanophenyl)methyl]-1,3-benzodioxole-5-carboxamide N-[(4-cyanophenyl)methyl]-1,3-be…

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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) 2.17 5.7 -14.07 1 5 0 71 280.283 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.46 6.37 -13.98 1 6 0 74 313.309 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.46 6.37 -13.93 1 6 0 74 313.309 5 ↓

Analogs

8430874
8430874

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Popular Name: N-[[4-(dimethylcarbamoyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide N-[[4-(dimethylcarbamoyl)phenyl]…

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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) 1.39 5.16 -16.43 1 6 0 68 326.352 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-aminophenyl)ethyl]-1,3-benzodioxole-5-carboxamide N-[(1S)-1-(3-aminophenyl)ethyl]-…

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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) 2.03 4.02 -11.52 3 5 0 74 284.315 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-aminophenyl)ethyl]-1,3-benzodioxole-5-carboxamide N-[(1R)-1-(3-aminophenyl)ethyl]-…

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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) 2.03 4.02 -11.55 3 5 0 74 284.315 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-aminophenyl)ethyl]-1,3-benzodioxole-5-carboxamide N-[(1S)-1-(2-aminophenyl)ethyl]-…

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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) 2.41 4.15 -11.11 3 5 0 74 284.315 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-aminophenyl)ethyl]-1,3-benzodioxole-5-carboxamide N-[(1R)-1-(2-aminophenyl)ethyl]-…

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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) 2.41 4.15 -11.1 3 5 0 74 284.315 3 ↓

Analogs

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Popular Name: N-[1-(4-fluorophenyl)-1-methyl-ethyl]-1,3-benzodioxole-5-carboxamide N-[1-(4-fluorophenyl)-1-methyl-e…

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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) 3.59 6.65 -10.68 1 4 0 48 301.317 3 ↓

Parameters Provided:

ring.id = 29543
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 = 29543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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