UCSF
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Analogs

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Popular Name: [(2R,4S)-2-methyl-4-(1,4-thiazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2R,4S)-2-methyl-4-(1,4-thiazep…

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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) 0.61 3.16 -50.79 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.61 3.15 -2.88 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.61 4.39 -126.97 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4S)-2-methyl-4-(1,4-thiazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2S,4S)-2-methyl-4-(1,4-thiazep…

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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) 0.61 2.59 -49.59 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.61 1.94 -2.7 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.61 3.99 -130.29 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-2-methyl-4-(1,4-thiazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2R,4R)-2-methyl-4-(1,4-thiazep…

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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) 0.61 3 -49.61 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.61 2.28 -2.42 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.61 4.08 -127.88 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-2-methyl-4-(1,4-thiazepan-4-yl)tetrahydropyran-4-yl]methanamine [(2S,4R)-2-methyl-4-(1,4-thiazep…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.61 3.16 -50.98 3 3 1 40 245.412 2 ↓
Hi High (pH 8-9.5) 0.61 3.16 -2.82 2 3 0 38 244.404 2 ↓
Lo Low (pH 4.5-6) 0.61 4.34 -126.99 4 3 2 41 246.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,4-thiazepan-4-yl)tetrahydropyran-4-yl]methanamine [4-(1,4-thiazepan-4-yl)tetrahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.25 1.86 -49.13 3 3 1 40 231.385 2 ↓
Lo Low (pH 4.5-6) 0.25 3.25 -128.41 4 3 2 41 232.393 2 ↓

Parameters Provided:

ring.id = 490752
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 = 490752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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