UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45692272
45692272
45692273
45692273

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-yl…

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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 5.02 -99.7 4 5 2 53 281.448 5 ↓
Hi High (pH 8-9.5) 0.98 2.65 -42.46 3 5 1 52 280.44 5 ↓
Hi High (pH 8-9.5) 0.98 0.92 -5.63 2 5 0 47 279.432 5 ↓

Analogs

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Popular Name: (2R)-N-[(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amin (2R)-N-[(5-methoxy-1,3-dimethyl-…

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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) 1.31 5 -96.39 3 6 2 51 325.501 7 ↓
Hi High (pH 8-9.5) 1.31 4.37 -38.98 2 6 1 47 324.493 7 ↓
Hi High (pH 8-9.5) 1.31 1.28 -4.92 1 6 0 46 323.485 7 ↓

Analogs

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Popular Name: (2S)-N-[(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amin (2S)-N-[(5-methoxy-1,3-dimethyl-…

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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) 1.31 5.03 -94.65 3 6 2 51 325.501 7 ↓
Hi High (pH 8-9.5) 1.31 5.08 -33.07 2 6 1 47 324.493 7 ↓
Hi High (pH 8-9.5) 1.31 2.74 -5.63 1 6 0 46 323.485 7 ↓

Analogs

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Popular Name: 1-[4-[2-[(1-tert-butylpyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone 1-[4-[2-[(1-tert-butylpyrazol-4-…

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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) 0.34 4.83 -54 2 6 1 58 308.45 6 ↓
Hi High (pH 8-9.5) 0.34 3.52 -11.53 1 6 0 53 307.442 6 ↓
Lo Low (pH 4.5-6) 0.34 7.08 -135.25 3 6 2 59 309.458 6 ↓

Analogs

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Popular Name: 1-[4-[2-[(5-chloro-3-isopropyl-1-methyl-pyrazol-4-yl)methylamino]ethyl]piperazin-1-yl]ethanone 1-[4-[2-[(5-chloro-3-isopropyl-1…

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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) 1.24 4.96 -51 2 6 1 58 342.895 6 ↓
Hi High (pH 8-9.5) 1.24 3.54 -11.27 1 6 0 53 341.887 6 ↓
Lo Low (pH 4.5-6) 1.24 7.12 -136.24 3 6 2 59 343.903 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine N-[(5-methoxy-1,3-dimethyl-pyraz…

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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) 1.01 4.59 -95.52 3 6 2 51 311.474 6 ↓
Hi High (pH 8-9.5) 1.01 2.86 -35.15 2 6 1 47 310.466 6 ↓
Hi High (pH 8-9.5) 1.01 2.23 -39.41 2 6 1 50 310.466 6 ↓

Analogs

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Popular Name: (2S)-3-methyl-2-(4-methylpiperazin-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-1-amine (2S)-3-methyl-2-(4-methylpiperaz…

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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) 0.90 6.26 -104.18 3 5 2 42 281.448 6 ↓
Hi High (pH 8-9.5) 0.90 3.62 -5.04 1 5 0 36 279.432 6 ↓
Mid Mid (pH 6-8) 0.90 3.77 -33.44 2 5 1 38 280.44 6 ↓

Analogs

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Popular Name: (2R)-3-methyl-2-(4-methylpiperazin-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-1-amine (2R)-3-methyl-2-(4-methylpiperaz…

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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) 0.90 6.16 -98.29 3 5 2 42 281.448 6 ↓
Hi High (pH 8-9.5) 0.90 3.57 -4.63 1 5 0 36 279.432 6 ↓
Mid Mid (pH 6-8) 0.90 5.36 -33.17 2 5 1 38 280.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (2R)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 1.28 5.48 -100.35 4 5 2 53 295.475 6 ↓
Hi High (pH 8-9.5) 1.28 3.08 -43.19 3 5 1 52 294.467 6 ↓
Hi High (pH 8-9.5) 1.28 1.71 -4.84 2 5 0 47 293.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (2S)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 1.28 5.43 -98.76 4 5 2 53 295.475 6 ↓
Hi High (pH 8-9.5) 1.28 3.05 -43.55 3 5 1 52 294.467 6 ↓
Hi High (pH 8-9.5) 1.28 3.14 -4.88 2 5 0 47 293.459 6 ↓

Parameters Provided:

ring.id = 113999
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 = 113999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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