UCSF
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Analogs

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Popular Name: N,N-diallyl-2-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetamide N,N-diallyl-2-[(3R)-3-(3,5-dimet…

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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) 1.62 9.32 -41.86 1 5 1 43 303.43 7 ↓
Mid Mid (pH 6-8) 1.62 6.94 -14.47 0 5 0 41 302.422 7 ↓

Analogs

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Popular Name: N,N-diallyl-2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]acetamide N,N-diallyl-2-[(3S)-3-(3,5-dimet…

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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) 1.62 9.33 -37.94 1 5 1 43 303.43 7 ↓
Mid Mid (pH 6-8) 1.62 6.94 -10.42 0 5 0 41 302.422 7 ↓

Analogs

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Popular Name: (3S,4R)-4-(4-chloro-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3S,4R)-4-(4-chloro-3-nitro-pyra…

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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 1.53 -64.51 3 7 1 100 233.635 2 ↓
Mid Mid (pH 6-8) 0.06 0.09 -10.06 2 7 0 96 232.627 2 ↓

Analogs

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Popular Name: (3S,4S)-4-(4-chloro-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3S,4S)-4-(4-chloro-3-nitro-pyra…

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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 1.24 -65.5 3 7 1 100 233.635 2 ↓
Mid Mid (pH 6-8) 0.06 -0.24 -9.37 2 7 0 96 232.627 2 ↓

Analogs

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Popular Name: (3R,4R)-4-(4-chloro-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3R,4R)-4-(4-chloro-3-nitro-pyra…

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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 1.16 -63.95 3 7 1 100 233.635 2 ↓
Mid Mid (pH 6-8) 0.06 -0.29 -11.39 2 7 0 96 232.627 2 ↓

Analogs

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Popular Name: (3R,4S)-4-(4-chloro-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3R,4S)-4-(4-chloro-3-nitro-pyra…

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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 1.47 -62.49 3 7 1 100 233.635 2 ↓
Mid Mid (pH 6-8) 0.06 0.04 -9.78 2 7 0 96 232.627 2 ↓

Analogs

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Popular Name: 4-chloro-3-nitro-1-[(3R)-pyrrolidin-3-yl]pyrazole 4-chloro-3-nitro-1-[(3R)-pyrroli…

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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) 0.98 4.61 -58.58 2 6 1 80 217.636 2 ↓
Hi High (pH 8-9.5) 0.98 3.14 -8.46 1 6 0 76 216.628 2 ↓

Analogs

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Popular Name: 4-chloro-3-nitro-1-[(3S)-pyrrolidin-3-yl]pyrazole 4-chloro-3-nitro-1-[(3S)-pyrroli…

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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) 0.98 4.53 -58.55 2 6 1 80 217.636 2 ↓
Hi High (pH 8-9.5) 0.98 3.13 -7.97 1 6 0 76 216.628 2 ↓

Analogs

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Popular Name: (3S,4R)-4-(4-methyl-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3S,4R)-4-(4-methyl-3-nitro-pyra…

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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) -0.16 1.64 -64.39 3 7 1 100 213.217 2 ↓
Mid Mid (pH 6-8) -0.16 0.19 -11.39 2 7 0 96 212.209 2 ↓

Analogs

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Popular Name: (3S,4S)-4-(4-methyl-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3S,4S)-4-(4-methyl-3-nitro-pyra…

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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) -0.16 1.35 -66.43 3 7 1 100 213.217 2 ↓
Mid Mid (pH 6-8) -0.16 -0.11 -10.81 2 7 0 96 212.209 2 ↓

Analogs

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Popular Name: (3R,4R)-4-(4-methyl-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3R,4R)-4-(4-methyl-3-nitro-pyra…

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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) -0.16 1.28 -64.41 3 7 1 100 213.217 2 ↓
Mid Mid (pH 6-8) -0.16 -0.17 -13.15 2 7 0 96 212.209 2 ↓

Analogs

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Popular Name: (3R,4S)-4-(4-methyl-3-nitro-pyrazol-1-yl)pyrrolidin-3-ol (3R,4S)-4-(4-methyl-3-nitro-pyra…

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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) -0.16 1.59 -62.21 3 7 1 100 213.217 2 ↓
Mid Mid (pH 6-8) -0.16 0.15 -10.89 2 7 0 96 212.209 2 ↓

Analogs

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Popular Name: 4-methyl-3-nitro-1-[(3R)-pyrrolidin-3-yl]pyrazole 4-methyl-3-nitro-1-[(3R)-pyrroli…

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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) 0.75 4.72 -58.32 2 6 1 80 197.218 2 ↓
Hi High (pH 8-9.5) 0.75 3.25 -9.67 1 6 0 76 196.21 2 ↓

Analogs

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Popular Name: 4-methyl-3-nitro-1-[(3S)-pyrrolidin-3-yl]pyrazole 4-methyl-3-nitro-1-[(3S)-pyrroli…

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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) 0.75 4.64 -58.22 2 6 1 80 197.218 2 ↓
Hi High (pH 8-9.5) 0.75 3.24 -9 1 6 0 76 196.21 2 ↓

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) 1.22 5.3 -8.33 0 5 0 47 251.33 5 ↓
Mid Mid (pH 6-8) 1.22 7.71 -38.95 1 5 1 49 252.338 5 ↓

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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) 1.22 5.31 -11.51 0 5 0 47 251.33 5 ↓
Mid Mid (pH 6-8) 1.22 7.58 -41.44 1 5 1 49 252.338 5 ↓

Parameters Provided:

ring.id = 397174
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 = 397174 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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