UCSF
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Analogs

44685992
44685992
44685995
44685995

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Popular Name: (4S)-N-(2-furylmethyl)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-(2-furylmethyl)-2,6,6-tri…

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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) 2.31 7.82 -39.72 2 3 1 43 260.357 3 ↓
Hi High (pH 8-9.5) 2.31 6.44 -4.99 1 3 0 38 259.349 3 ↓

Analogs

44685992
44685992
44685995
44685995

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2-furylmethyl)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-(2-furylmethyl)-2,6,6-tri…

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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) 2.31 7.81 -39.85 2 3 1 43 260.357 3 ↓
Hi High (pH 8-9.5) 2.31 6.43 -5.79 1 3 0 38 259.349 3 ↓

Analogs

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Popular Name: (4R)-2,6,6-trimethyl-N-[(5-methyl-2-furyl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(5-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) 2.53 8.63 -39.85 2 3 1 43 274.384 3 ↓
Hi High (pH 8-9.5) 2.53 7.26 -5.39 1 3 0 38 273.376 3 ↓

Analogs

44685992
44685992
44685995
44685995

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-[(5-methyl-2-furyl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(5-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) 2.53 8.63 -39.72 2 3 1 43 274.384 3 ↓
Hi High (pH 8-9.5) 2.53 7.25 -6.79 1 3 0 38 273.376 3 ↓

Analogs

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Popular Name: (4R)-N-[(5-nitro-2-furyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(5-nitro-2-furyl)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) 1.28 5.41 -9.58 1 6 0 84 262.265 4 ↓
Mid Mid (pH 6-8) 1.28 6.8 -55.24 2 6 1 89 263.273 4 ↓

Analogs

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Popular Name: (4S)-N-[(5-nitro-2-furyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(5-nitro-2-furyl)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) 1.28 5.42 -11.86 1 6 0 84 262.265 4 ↓
Mid Mid (pH 6-8) 1.28 6.8 -54.57 2 6 1 89 263.273 4 ↓

Analogs

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Popular Name: (4R)-N-[[5-(difluoromethylsulfanylmethyl)-2-furyl]methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[[5-(difluoromethylsulfan…

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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) 2.49 8.53 -43.44 2 3 1 43 314.377 6 ↓
Hi High (pH 8-9.5) 2.49 7.14 -6.74 1 3 0 38 313.369 6 ↓

Analogs

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Popular Name: (4S)-N-[[5-(difluoromethylsulfanylmethyl)-2-furyl]methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[[5-(difluoromethylsulfan…

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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) 2.49 8.53 -43.19 2 3 1 43 314.377 6 ↓
Hi High (pH 8-9.5) 2.49 7.15 -8.21 1 3 0 38 313.369 6 ↓

Analogs

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Popular Name: (4R)-N-[(5-iodo-2-furyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(5-iodo-2-furyl)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) 2.41 7.3 -42.66 2 3 1 43 344.172 3 ↓
Hi High (pH 8-9.5) 2.41 5.91 -4.75 1 3 0 38 343.164 3 ↓

Analogs

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Popular Name: (4S)-N-[(5-iodo-2-furyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(5-iodo-2-furyl)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) 2.41 7.3 -42.35 2 3 1 43 344.172 3 ↓
Hi High (pH 8-9.5) 2.41 5.91 -6.27 1 3 0 38 343.164 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) 1.27 6.9 -49.62 2 5 1 69 276.312 5 ↓
Mid Mid (pH 6-8) 1.27 5.51 -8.12 1 5 0 65 275.304 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) 1.27 6.9 -49.28 2 5 1 69 276.312 5 ↓
Mid Mid (pH 6-8) 1.27 5.52 -9.8 1 5 0 65 275.304 5 ↓

Analogs

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Popular Name: (4R)-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[[5-(methylsulfanylmethyl…

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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) 1.93 8.15 -42.03 2 3 1 43 278.397 5 ↓
Hi High (pH 8-9.5) 1.93 6.76 -6.63 1 3 0 38 277.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[[5-(methylsulfanylmethyl…

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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) 1.93 8.15 -41.83 2 3 1 43 278.397 5 ↓
Hi High (pH 8-9.5) 1.93 6.76 -8.08 1 3 0 38 277.389 5 ↓

Analogs

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Popular Name: (4S)-N-[(5-iodo-2-furyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(5-iodo-2-furyl)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) 3.52 9.03 -42.66 2 3 1 43 386.253 3 ↓
Hi High (pH 8-9.5) 3.52 7.65 -4.24 1 3 0 38 385.245 3 ↓

Analogs

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Popular Name: (4R)-N-[(5-iodo-2-furyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(5-iodo-2-furyl)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) 3.52 9.02 -43.06 2 3 1 43 386.253 3 ↓
Hi High (pH 8-9.5) 3.52 7.64 -4.71 1 3 0 38 385.245 3 ↓

Parameters Provided:

ring.id = 151041
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 = 151041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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