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Analogs

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Popular Name: (6S)-6-[(3S)-4-amino-3-hydroxy-butyl]-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]piperazine-2,5-dione (6S)-6-[(3S)-4-amino-3-hydroxy-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) -1.02 -1.53 -62.46 6 8 1 127 366.438 9 ↓
Hi High (pH 8-9.5) -1.02 -1.99 -16.79 5 8 0 125 365.43 9 ↓

Analogs

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Popular Name: (6R)-6-[(3R)-4-amino-3-hydroxy-butyl]-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]piperazine-2,5-dione (6R)-6-[(3R)-4-amino-3-hydroxy-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) -1.02 -1.35 -56.39 6 8 1 127 366.438 9 ↓
Hi High (pH 8-9.5) -1.02 -1.72 -13.91 5 8 0 125 365.43 9 ↓

Analogs

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Popular Name: (6S)-6-[(3R)-4-amino-3-hydroxy-butyl]-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]piperazine-2,5-dione (6S)-6-[(3R)-4-amino-3-hydroxy-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) -1.02 -1.5 -62.58 6 8 1 127 366.438 9 ↓
Hi High (pH 8-9.5) -1.02 -1.87 -16.84 5 8 0 125 365.43 9 ↓

Analogs

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Popular Name: (3R,6R)-3-(2-aminoethyl)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-6-(hydroxymethyl)piperazine-2,5-di (3R,6R)-3-(2-aminoethyl)-1-[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) -1.29 -1.64 -57.54 6 8 1 127 352.411 8 ↓
Hi High (pH 8-9.5) -1.29 -2.04 -15.58 5 8 0 125 351.403 8 ↓

Analogs

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Popular Name: (3R,6S)-3-(2-aminoethyl)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-6-(hydroxymethyl)piperazine-2,5-di (3R,6S)-3-(2-aminoethyl)-1-[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) -1.29 -2.04 -56.47 6 8 1 127 352.411 8 ↓
Hi High (pH 8-9.5) -1.29 -2.43 -15.56 5 8 0 125 351.403 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(2-aminoethyl)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-6-(hydroxymethyl)piperazine-2,5-di (3S,6R)-3-(2-aminoethyl)-1-[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) -1.29 -2.17 -58.55 6 8 1 127 352.411 8 ↓
Hi High (pH 8-9.5) -1.29 -2.55 -15.56 5 8 0 125 351.403 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-(2-aminoethyl)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-6-(hydroxymethyl)piperazine-2,5-di (3S,6S)-3-(2-aminoethyl)-1-[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) -1.29 -1.68 -57.47 6 8 1 127 352.411 8 ↓
Hi High (pH 8-9.5) -1.29 -2.05 -15.39 5 8 0 125 351.403 8 ↓

Analogs

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Popular Name: 2-[(2R,5R)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-5-isobutyl-3,6-dioxo-piperazin-2-yl]acetic 2-[(2R,5R)-1-[3-(4-hydroxy-3-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) 1.44 6.75 -52.06 2 8 -1 119 391.444 9 ↓
Lo Low (pH 4.5-6) 1.44 4.77 -17.18 3 8 0 116 392.452 9 ↓

Analogs

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Popular Name: 2-[(2R,5S)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-5-isobutyl-3,6-dioxo-piperazin-2-yl]acetic 2-[(2R,5S)-1-[3-(4-hydroxy-3-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) 1.44 6.3 -51.05 2 8 -1 119 391.444 9 ↓
Lo Low (pH 4.5-6) 1.44 4.32 -17.23 3 8 0 116 392.452 9 ↓

Analogs

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Popular Name: 2-[(2S,5R)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-5-isobutyl-3,6-dioxo-piperazin-2-yl]acetic 2-[(2S,5R)-1-[3-(4-hydroxy-3-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) 1.44 6.51 -51.4 2 8 -1 119 391.444 9 ↓
Lo Low (pH 4.5-6) 1.44 4.53 -16.37 3 8 0 116 392.452 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,5S)-1-[3-(4-hydroxy-3-methoxy-phenyl)propyl]-5-isobutyl-3,6-dioxo-piperazin-2-yl]acetic 2-[(2S,5S)-1-[3-(4-hydroxy-3-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) 1.44 6.63 -52.31 2 8 -1 119 391.444 9 ↓
Lo Low (pH 4.5-6) 1.44 4.65 -16.36 3 8 0 116 392.452 9 ↓

Parameters Provided:

ring.id = 195793
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 = 195793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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