UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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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 2.28 -15.15 1 4 0 56 267.398 5 ↓
Lo Low (pH 4.5-6) 0.06 3.32 -47.27 2 4 1 61 268.406 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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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 2.86 -19.44 1 4 0 56 267.398 5 ↓
Lo Low (pH 4.5-6) 0.06 3.4 -49.61 2 4 1 61 268.406 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.14 2.93 -13.85 1 5 0 59 300.424 7 ↓
Mid Mid (pH 6-8) 0.14 4.12 -43.69 2 5 1 63 301.432 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.14 4.06 -16.75 1 5 0 59 300.424 7 ↓
Mid Mid (pH 6-8) 0.14 5.4 -53.99 2 5 1 63 301.432 7 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)propanoic (2R)-2-cyclopropyl-2-(cyclopropy…

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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) -2.45 3.64 -33.64 2 5 0 77 286.397 6 ↓
Hi High (pH 8-9.5) -2.45 2.7 -51.83 1 5 -1 72 285.389 6 ↓
Lo Low (pH 4.5-6) -2.45 5.35 -40.48 3 5 0 78 287.405 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)propanoic (2S)-2-cyclopropyl-2-(cyclopropy…

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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) -2.45 3.78 -39.38 2 5 0 77 286.397 6 ↓
Hi High (pH 8-9.5) -2.45 2.59 -51.82 1 5 -1 72 285.389 6 ↓
Lo Low (pH 4.5-6) -2.45 5.49 -80.57 3 5 1 78 287.405 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.52 4.91 -41.53 2 5 1 63 315.459 8 ↓
Mid Mid (pH 6-8) 0.52 4.26 -12.56 1 5 0 59 314.451 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 0.52 5.71 -41.89 2 5 1 63 315.459 8 ↓
Mid Mid (pH 6-8) 0.52 4.66 -12.57 1 5 0 59 314.451 8 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)propanamide (2R)-2-cyclopropyl-2-(cyclopropy…

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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) -0.99 0.39 -47.18 4 5 1 80 286.421 6 ↓
Hi High (pH 8-9.5) -0.99 0.34 -16.76 3 5 0 75 285.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(1-oxo-1,4-thiazinan-4-yl)propanamide (2S)-2-cyclopropyl-2-(cyclopropy…

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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) -0.99 1.44 -60.19 4 5 1 80 286.421 6 ↓
Hi High (pH 8-9.5) -0.99 0.57 -18.19 3 5 0 75 285.413 6 ↓

Parameters Provided:

ring.id = 270470
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 = 270470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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