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Analogs

12279985
12279985

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Popular Name: 7-(2,2-dimethylpropyl)-3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepine 7-(2,2-dimethylpropyl)-3-pheneth…

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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) 3.43 2.76 -52.64 1 4 1 35 313.469 5 ↓

Analogs

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Popular Name: (2S)-2-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)propanamide (2S)-2-(3-phenethyl-5,6,8,9-tetr…

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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) 1.35 7.39 -51.55 3 6 1 78 314.413 5 ↓
Mid Mid (pH 6-8) 1.35 5.87 -14.44 2 6 0 77 313.405 5 ↓

Analogs

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Popular Name: (2R)-2-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)propanamide (2R)-2-(3-phenethyl-5,6,8,9-tetr…

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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) 1.35 7.38 -52.1 3 6 1 78 314.413 5 ↓
Mid Mid (pH 6-8) 1.35 5.86 -14.49 2 6 0 77 313.405 5 ↓

Analogs

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Popular Name: N-[3-oxo-3-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)propyl]acetamide N-[3-oxo-3-(3-phenethyl-5,6,8,9-…

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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) 0.46 7.92 -23.87 1 7 0 80 355.442 6 ↓

Analogs

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Popular Name: 1-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)pentane-1,2-dione 1-(3-phenethyl-5,6,8,9-tetrahydr…

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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) 1.65 10.3 -11.77 0 6 0 68 340.427 6 ↓

Analogs

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Popular Name: 4-oxo-4-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)butanamide 4-oxo-4-(3-phenethyl-5,6,8,9-tet…

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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) 0.32 6.47 -16.47 2 7 0 94 341.415 6 ↓

Analogs

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Popular Name: [2-oxo-2-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)ethyl]urea [2-oxo-2-(3-phenethyl-5,6,8,9-te…

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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) 0.11 4.48 -17.52 3 8 0 106 342.403 5 ↓

Analogs

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Popular Name: (2S)-3-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)propane-1,2-diol (2S)-3-(3-phenethyl-5,6,8,9-tetr…

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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) 0.45 5.41 -56.81 3 6 1 76 317.413 6 ↓
Hi High (pH 8-9.5) 0.45 3.51 -14.79 2 6 0 74 316.405 6 ↓

Analogs

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Popular Name: (2R)-3-(3-phenethyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-7-yl)propane-1,2-diol (2R)-3-(3-phenethyl-5,6,8,9-tetr…

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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) 0.45 5.38 -57.6 3 6 1 76 317.413 6 ↓
Hi High (pH 8-9.5) 0.45 3.5 -14.77 2 6 0 74 316.405 6 ↓

Parameters Provided:

ring.id = 83646
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 = 83646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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