UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-methy…

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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) 1.96 5.22 -13.7 1 4 0 50 293.388 3 ↓

Analogs

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Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-methy…

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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) 1.96 4.56 -10.58 1 4 0 50 293.388 3 ↓

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-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) 2.23 6 -11.8 1 4 0 50 307.415 4 ↓

Analogs

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Popular Name: 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-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) 2.23 5.33 -8.66 1 4 0 50 307.415 4 ↓

Analogs

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Popular Name: 3-isopropyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 3-isopropyl-N-[[(2S)-tetrahydrop…

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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) 2.88 5.63 -7.26 1 3 0 38 267.394 4 ↓

Analogs

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Popular Name: 3-isopropyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 3-isopropyl-N-[[(2R)-tetrahydrop…

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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) 2.88 5.69 -7.2 1 3 0 38 267.394 4 ↓

Analogs

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Popular Name: 4,5-dibromo-N-[[(2S)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 4,5-dibromo-N-[[(2S)-tetrahydrop…

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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) 3.58 5 -6.27 1 3 0 38 383.105 3 ↓

Analogs

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Popular Name: 4,5-dibromo-N-[[(2R)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 4,5-dibromo-N-[[(2R)-tetrahydrop…

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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) 3.58 5.07 -6.18 1 3 0 38 383.105 3 ↓

Analogs

57296239
57296239
57296240
57296240

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Popular Name: 4-amino-N,5-dimethyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 4-amino-N,5-dimethyl-N-[[(2S)-te…

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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) 1.79 4.2 -7.69 2 4 0 56 268.382 3 ↓
Lo Low (pH 4.5-6) 1.79 3.99 -44.2 3 4 1 57 269.39 3 ↓

Analogs

57296239
57296239
57296240
57296240

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Popular Name: 4-amino-N,5-dimethyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 4-amino-N,5-dimethyl-N-[[(2R)-te…

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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) 1.79 4.58 -11.1 2 4 0 56 268.382 3 ↓
Lo Low (pH 4.5-6) 1.79 4.37 -46.25 3 4 1 57 269.39 3 ↓

Analogs

49064201
49064201
49064203
49064203
53432791
53432791
58965151
58965151
69460598
69460598

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Popular Name: 3-amino-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 3-amino-N-methyl-N-[[(2S)-tetrah…

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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) 1.57 4.21 -10.44 2 4 0 56 254.355 3 ↓
Lo Low (pH 4.5-6) 1.57 4.07 -34.11 3 4 1 57 255.363 3 ↓

Analogs

49064201
49064201
49064203
49064203
53432791
53432791
58965151
58965151
69460598
69460598

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]thiophene-2-carboxamide 3-amino-N-methyl-N-[[(2R)-tetrah…

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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) 1.57 3.58 -7.86 2 4 0 56 254.355 3 ↓
Lo Low (pH 4.5-6) 1.57 3.46 -33.61 3 4 1 57 255.363 3 ↓

Parameters Provided:

ring.id = 541798
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 = 541798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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