UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N,N-diethyl-10-[(2-fluorophenyl)methyl]-7-methyl-3,7,10-triazaspiro[5.5]undecane-3-carboxamide N,N-diethyl-10-[(2-fluorophenyl)…

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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) 2.89 9.34 -40.11 1 5 1 31 377.528 4 ↓
Mid Mid (pH 6-8) 2.89 7.1 -10.2 0 5 0 30 376.52 4 ↓
Mid Mid (pH 6-8) 2.89 8.78 -46.8 1 5 1 31 377.528 4 ↓

Analogs

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Popular Name: 1-[2-[(4-chlorophenyl)methyl]-5-methyl-2,5,9-triazaspiro[5.5]undecan-9-yl]-3-methoxy-propan-1-one 1-[2-[(4-chlorophenyl)methyl]-5-…

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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) 2.38 7.74 -44.51 1 5 1 37 380.94 5 ↓
Mid Mid (pH 6-8) 2.38 7.41 -51.29 1 5 1 37 380.94 5 ↓
Mid Mid (pH 6-8) 2.38 5.47 -7.21 0 5 0 36 379.932 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methyl]phenoxy]propanoic (2S)-2-[4-[(1,9-dimethyl-1,4,9-t…

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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 7.64 -74.72 1 6 0 60 361.486 5 ↓
Mid Mid (pH 6-8) 1.79 7.5 -69.48 1 6 0 60 361.486 5 ↓
Mid Mid (pH 6-8) 1.79 9.52 -129.64 2 6 1 61 362.494 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methyl]phenoxy]propanoic (2R)-2-[4-[(1,9-dimethyl-1,4,9-t…

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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 7.64 -74.8 1 6 0 60 361.486 5 ↓
Mid Mid (pH 6-8) 1.79 9.53 -129.81 2 6 1 61 362.494 5 ↓
Mid Mid (pH 6-8) 1.79 7.5 -69.42 1 6 0 60 361.486 5 ↓

Analogs

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Popular Name: 4-[(2-methoxy-4-methyl-phenyl)methyl]-N,N,1-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide 4-[(2-methoxy-4-methyl-phenyl)me…

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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) 2.06 8.08 -46 1 6 1 40 375.537 3 ↓
Mid Mid (pH 6-8) 2.06 6.36 -11.5 0 6 0 39 374.529 3 ↓
Mid Mid (pH 6-8) 2.06 8.15 -39.66 1 6 1 40 375.537 3 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 2.74 8.15 -42.62 1 6 1 46 376.521 5 ↓
Mid Mid (pH 6-8) 2.74 5.9 -8.02 0 6 0 45 375.513 5 ↓
Mid Mid (pH 6-8) 2.74 7.83 -45.1 1 6 1 46 376.521 5 ↓

Analogs

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Popular Name: 4-[(4-ethoxy-5-isopropyl-2-methyl-phenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane 4-[(4-ethoxy-5-isopropyl-2-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) 3.90 10.12 -38.08 1 4 1 20 374.593 5 ↓
Mid Mid (pH 6-8) 3.90 11.48 -100.15 2 4 2 21 375.601 5 ↓
Mid Mid (pH 6-8) 3.90 9.57 -36.39 1 4 1 20 374.593 5 ↓

Analogs

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Popular Name: N,N,5-trimethyl-2-[(3-methylsulfanylphenyl)methyl]-2,5,9-triazaspiro[5.5]undecane-9-carboxamide N,N,5-trimethyl-2-[(3-methylsulf…

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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) 2.04 9.1 -47.87 1 5 1 31 377.578 3 ↓
Mid Mid (pH 6-8) 2.04 7.4 -9.28 0 5 0 30 376.57 3 ↓
Mid Mid (pH 6-8) 2.04 9.09 -45.21 1 5 1 31 377.578 3 ↓

Analogs

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Popular Name: 4-[(2,4-diethoxy-3-methyl-phenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane 4-[(2,4-diethoxy-3-methyl-phenyl…

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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) 3.29 8.1 -37.78 1 5 1 29 376.565 6 ↓
Mid Mid (pH 6-8) 3.29 7.56 -33.53 1 5 1 29 376.565 6 ↓
Mid Mid (pH 6-8) 3.29 10.04 -97.5 2 5 2 31 377.573 6 ↓

Analogs

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Popular Name: 1-[2-[(3-fluoro-4-methoxy-phenyl)methyl]-5-methyl-2,5,9-triazaspiro[5.5]undecan-9-yl]-2-methoxy-etha 1-[2-[(3-fluoro-4-methoxy-phenyl…

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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) 1.58 7.25 -54.21 1 6 1 46 380.484 5 ↓
Mid Mid (pH 6-8) 1.58 5.65 -14.89 0 6 0 45 379.476 5 ↓
Mid Mid (pH 6-8) 1.58 7.33 -54.69 1 6 1 46 380.484 5 ↓

Analogs

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Popular Name: 2-allyl-4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methyl]-6-ethoxy-phenol 2-allyl-4-[(1,9-dimethyl-1,4,9-t…

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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) 2.82 6.76 -39.52 2 5 1 40 374.549 6 ↓
Lo Low (pH 4.5-6) 2.82 8.62 -105.39 3 5 2 42 375.557 6 ↓

Parameters Provided:

ring.id = 526870
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 = 526870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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