UCSF
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Analogs

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Popular Name: 1-[(1S)-1-(2-furyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(2-furyl)ethyl]-2,3,4,…

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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) 2.63 7.3 -36.23 2 3 1 33 243.33 2 ↓
Hi High (pH 8-9.5) 2.63 6.03 -3.96 1 3 0 28 242.322 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(2-furyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(2-furyl)ethyl]-2,3,4,…

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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) 2.63 7.08 -38.85 2 3 1 33 243.33 2 ↓
Hi High (pH 8-9.5) 2.63 5.84 -5.18 1 3 0 28 242.322 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-(5-methyl-2-furyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(5-methyl-2-furyl)ethy…

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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) 2.85 7.9 -38.81 2 3 1 33 257.357 2 ↓
Hi High (pH 8-9.5) 2.85 6.66 -5.53 1 3 0 28 256.349 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-(5-methyl-2-furyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(5-methyl-2-furyl)ethy…

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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) 2.85 8.13 -35.72 2 3 1 33 257.357 2 ↓
Hi High (pH 8-9.5) 2.85 6.85 -4.13 1 3 0 28 256.349 2 ↓

Analogs

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Popular Name: 1-(2-furylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-(2-furylmethyl)-2,3,4,5-tetrah…

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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) 2.07 6.7 -37.63 2 3 1 33 229.303 2 ↓
Hi High (pH 8-9.5) 2.07 5.44 -5.39 1 3 0 28 228.295 2 ↓

Analogs

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Popular Name: 1-[(5-methyl-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-methyl-2-furyl)methyl]-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) 2.29 7.67 -44.94 2 3 1 33 243.33 2 ↓
Hi High (pH 8-9.5) 2.29 6.42 -5.95 1 3 0 28 242.322 2 ↓

Analogs

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Popular Name: 1-[(5-bromo-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-bromo-2-furyl)methyl]-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) 3.00 7.44 -39.26 2 3 1 33 308.199 2 ↓
Hi High (pH 8-9.5) 3.00 6.17 -5.66 1 3 0 28 307.191 2 ↓

Analogs

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Popular Name: 1-[(5-ethyl-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-ethyl-2-furyl)methyl]-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) 2.86 8.46 -44.75 2 3 1 33 257.357 3 ↓
Hi High (pH 8-9.5) 2.86 7.21 -5.73 1 3 0 28 256.349 3 ↓

Analogs

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Popular Name: 1-[(4,5-dibromo-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(4,5-dibromo-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) 3.74 8.03 -39.35 2 3 1 33 387.095 2 ↓
Hi High (pH 8-9.5) 3.74 6.76 -5.21 1 3 0 28 386.087 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-(2-furyl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1S)-1-(2-furyl)propyl]-2,3,4…

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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) 3.13 8.08 -36.19 2 3 1 33 257.357 3 ↓
Hi High (pH 8-9.5) 3.13 6.84 -3.78 1 3 0 28 256.349 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-(2-furyl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(1R)-1-(2-furyl)propyl]-2,3,4…

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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) 3.13 8 -38.92 2 3 1 33 257.357 3 ↓
Hi High (pH 8-9.5) 3.13 6.76 -4.82 1 3 0 28 256.349 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) 1.83 7.24 -40.7 2 5 1 59 287.339 4 ↓
Hi High (pH 8-9.5) 1.83 5.99 -6.51 1 5 0 55 286.331 4 ↓

Analogs

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Popular Name: 1-[(5-nitro-2-furyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 1-[(5-nitro-2-furyl)methyl]-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) 2.15 7.41 -48.6 2 6 1 79 274.3 3 ↓
Hi High (pH 8-9.5) 2.15 6.14 -11.25 1 6 0 74 273.292 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) 2.14 7.64 -52.07 2 5 1 59 287.339 4 ↓
Hi High (pH 8-9.5) 2.14 6.39 -9.13 1 5 0 55 286.331 4 ↓

Analogs

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Popular Name: 5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)furan-2-carboxylic 5-(2,3,4,5-tetrahydro-1,4-benzod…

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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) 1.88 7.64 -66.76 2 5 0 73 272.304 3 ↓
Hi High (pH 8-9.5) 1.88 6.37 -53.85 1 5 -1 69 271.296 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 280323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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