UCSF
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Analogs

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Popular Name: (3R,4S)-5-acetyl-2-ethylsulfanyl-6-methyl-4-(5-methyl-2-furyl)-3,4-dihydropyridine-3-carbonitrile (3R,4S)-5-acetyl-2-ethylsulfanyl…

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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) 2.38 9.05 -22.15 1 4 0 66 302.399 4 ↓
Mid Mid (pH 6-8) 2.90 7.71 -10.02 0 4 0 66 302.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-5-acetyl-2-ethylsulfanyl-6-methyl-4-(5-methyl-2-furyl)-3,4-dihydropyridine-3-carbonitrile (3R,4R)-5-acetyl-2-ethylsulfanyl…

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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) 2.38 10.14 -24.83 1 4 0 66 302.399 4 ↓
Mid Mid (pH 6-8) 2.90 7.8 -10.65 0 4 0 66 302.399 4 ↓

Analogs

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Popular Name: [[5-[(carbamothioylamino)carbamoyl]-4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]th [[5-[(carbamothioylamino)carbamo…

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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) 0.06 2.41 -27.58 9 10 0 159 409.497 7 ↓
Hi High (pH 8-9.5) 0.10 2.36 -53.9 8 10 -1 160 408.489 6 ↓
Hi High (pH 8-9.5) 0.10 2.36 -62.59 8 10 -1 160 408.489 6 ↓

Parameters Provided:

ring.id = 133324
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 = 133324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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