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Analogs

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Popular Name: (4R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-2-cyclopropyl-1-met…

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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) 1.78 5.22 -58.85 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 4.67 -10.84 1 3 0 46 297.395 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-2-cyclopropyl-1-met…

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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) 1.78 5.92 -57.62 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 4.95 -11.09 1 3 0 46 297.395 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-2-cyclopropyl-1-met…

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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) 1.78 5.88 -56.95 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 5.17 -11.12 1 3 0 46 297.395 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-2-cyclopropyl-1-met…

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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) 1.78 5.24 -58.85 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 5.07 -12.01 1 3 0 46 297.395 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-2-cyclopropyl-1-met…

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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) 1.64 5.21 -60.2 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 4.46 -11.07 1 3 0 46 279.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-2-cyclopropyl-1-met…

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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) 1.64 5.86 -57.38 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 4.89 -11.93 1 3 0 46 279.405 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-2-cyclopropyl-1-met…

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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) 1.64 5.81 -56.58 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 5.1 -11.36 1 3 0 46 279.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-2-cyclopropyl-1-met…

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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) 1.64 5.23 -60.14 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 5.16 -11.51 1 3 0 46 279.405 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-1-(cyclopropylmethy…

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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) 2.32 6.27 -52.86 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 4.86 -10.35 1 3 0 46 311.422 5 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-1-(cyclopropylmethy…

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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) 2.32 6.32 -55.8 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 5.52 -10.83 1 3 0 46 311.422 5 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-1-(cyclopropylmethy…

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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) 2.32 6.5 -54.92 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 5.71 -10.89 1 3 0 46 311.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-1-(cyclopropylmethy…

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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) 2.32 6.26 -53.9 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 5.09 -12.56 1 3 0 46 311.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(cyclopropylmethyl)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-1-(cyclopropylmethy…

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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) 2.18 6.21 -53.11 2 3 1 51 294.44 5 ↓
Hi High (pH 8-9.5) 2.18 4.79 -10.99 1 3 0 46 293.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(cyclopropylmethyl)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-1-(cyclopropylmethy…

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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) 2.18 6.25 -55.82 2 3 1 51 294.44 5 ↓
Hi High (pH 8-9.5) 2.18 5.46 -11.8 1 3 0 46 293.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(cyclopropylmethyl)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-1-(cyclopropylmethy…

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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) 2.18 6.39 -54.29 2 3 1 51 294.44 5 ↓
Hi High (pH 8-9.5) 2.18 5.6 -11.06 1 3 0 46 293.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(cyclopropylmethyl)propyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-1-(cyclopropylmethy…

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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) 2.18 6.16 -53.23 2 3 1 51 294.44 5 ↓
Hi High (pH 8-9.5) 2.18 4.94 -12.8 1 3 0 46 293.432 5 ↓

Parameters Provided:

ring.id = 521915
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 = 521915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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