UCSF
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Analogs

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Popular Name: 3-[(2S)-2-(4-ethoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-meth 3-[(2S)-2-(4-ethoxyphenyl)-7-(tr…

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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) 5.78 12.22 -48.76 0 5 -1 75 474.48 5 ↓
Lo Low (pH 4.5-6) 5.78 11.4 -22.32 1 5 0 72 475.488 5 ↓

Analogs

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Popular Name: 3-[(2R)-2-(4-ethoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-meth 3-[(2R)-2-(4-ethoxyphenyl)-7-(tr…

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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) 5.78 12.22 -48.71 0 5 -1 75 474.48 5 ↓
Lo Low (pH 4.5-6) 5.78 11.4 -22.3 1 5 0 72 475.488 5 ↓

Analogs

4154722
4154722
4154723
4154723

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Popular Name: (2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (2R)-2-(3,4-dimethoxyphenyl)-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) 5.34 1.33 -10.91 0 4 0 40 405.519 5 ↓

Analogs

4154722
4154722
4154723
4154723

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Popular Name: (2S)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (2S)-2-(3,4-dimethoxyphenyl)-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) 5.34 1.32 -10.98 0 4 0 40 405.519 5 ↓

Analogs

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Popular Name: (2R)-4-(2-thienyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (2R)-4-(2-thienyl)-2-(3,4,5-trim…

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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) 5.17 11.24 -10.06 0 4 0 40 411.548 5 ↓

Analogs

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Popular Name: (2S)-4-(2-thienyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepine (2S)-4-(2-thienyl)-2-(3,4,5-trim…

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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) 5.17 11.24 -10.3 0 4 0 40 411.548 5 ↓

Analogs

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Popular Name: 4-(benzylsulfanyl)-7-chloro-2,3-dihydro-1,5-benzothiazepine 4-(benzylsulfanyl)-7-chloro-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) 5.22 -0.34 -4.49 0 1 0 12 319.882 3 ↓

Analogs

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Popular Name: 7-chloro-2,3-dihydro-1,5-benzothiazepin-4-yl 4-methylbenzyl sulfide 7-chloro-2,3-dihydro-1,5-benzoth…

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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) 5.67 -0.02 -4.55 0 1 0 12 333.909 3 ↓

Analogs

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Popular Name: 7-chloro-2,3-dihydro-1,5-benzothiazepin-4-yl 4-fluorobenzyl sulfide 7-chloro-2,3-dihydro-1,5-benzoth…

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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) 5.39 0.4 -4.8 0 1 0 12 337.872 3 ↓

Analogs

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Popular Name: 7-chloro-2,3-dihydro-1,5-benzothiazepin-4-yl 3-methylbenzyl sulfide 7-chloro-2,3-dihydro-1,5-benzoth…

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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) 5.65 -0.02 -4.56 0 1 0 12 333.909 3 ↓

Analogs

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Popular Name: N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide N-(3,4-dichlorophenyl)-4-oxo-3,5…

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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) 3.85 3.09 -43.98 1 5 -1 81 402.304 3 ↓
Ref Reference (pH 7) 3.66 4.84 -38.2 1 5 -1 77 402.304 3 ↓
Mid Mid (pH 6-8) 3.85 3.04 -12.2 2 5 0 79 403.312 3 ↓

Parameters Provided:

ring.id = 127414
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = adnet
iosrcn = adwords
iocnl1 = google_adsense

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 = 127414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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