UCSF
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Analogs

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Popular Name: 7,10-dimethyl-3-[[3-[(1R)-1-methylpropoxy]phenyl]methyl]-3,7,10-triazaspiro[5.5]undecane 7,10-dimethyl-3-[[3-[(1R)-1-meth…

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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) 3.40 10.38 -97.44 2 4 2 21 347.547 5 ↓
Hi High (pH 8-9.5) 3.40 7.92 -35.9 1 4 1 20 346.539 5 ↓
Hi High (pH 8-9.5) 3.40 8.14 -34.93 1 4 1 20 346.539 5 ↓

Analogs

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Popular Name: 7,10-dimethyl-3-[[3-[(1S)-1-methylpropoxy]phenyl]methyl]-3,7,10-triazaspiro[5.5]undecane 7,10-dimethyl-3-[[3-[(1S)-1-meth…

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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) 3.40 10.39 -93.15 2 4 2 21 347.547 5 ↓
Hi High (pH 8-9.5) 3.40 8.14 -34.34 1 4 1 20 346.539 5 ↓
Hi High (pH 8-9.5) 3.40 7.91 -35.19 1 4 1 20 346.539 5 ↓

Analogs

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Popular Name: 7,10-dimethyl-3-[(2,4,5-trimethylphenyl)methyl]-3,7,10-triazaspiro[5.5]undecane 7,10-dimethyl-3-[(2,4,5-trimethy…

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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) 3.33 7.91 -33.22 1 3 1 11 316.513 2 ↓
Hi High (pH 8-9.5) 3.33 8.12 -34.62 1 3 1 11 316.513 2 ↓
Hi High (pH 8-9.5) 3.33 6.23 -2.14 0 3 0 10 315.505 2 ↓

Analogs

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Popular Name: 2-tert-butyl-6-[(7,10-dimethyl-3,7,10-triazaspiro[5.5]undecan-3-yl)methyl]phenol 2-tert-butyl-6-[(7,10-dimethyl-3…

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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) 3.51 6.09 -31.7 2 4 1 31 346.539 3 ↓
Hi High (pH 8-9.5) 3.51 5.86 -36.31 2 4 1 31 346.539 3 ↓
Hi High (pH 8-9.5) 3.51 3.84 -3.27 1 4 0 30 345.531 3 ↓

Analogs

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

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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) 1.38 9.52 -83.52 2 6 1 61 348.467 5 ↓
Hi High (pH 8-9.5) 1.38 7.23 -59.51 1 6 0 60 347.459 5 ↓
Hi High (pH 8-9.5) 1.38 7.07 -68.3 1 6 0 60 347.459 5 ↓

Analogs

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Popular Name: 9-[(3,5-dichloro-2-methoxy-phenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane 9-[(3,5-dichloro-2-methoxy-pheny…

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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) 3.39 9.19 -95.76 2 4 2 21 374.356 3 ↓
Hi High (pH 8-9.5) 3.39 6.17 -2.44 0 4 0 19 372.34 3 ↓
Hi High (pH 8-9.5) 3.39 8.15 -35.78 1 4 1 20 373.348 3 ↓

Analogs

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

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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) 2.10 9.44 -92.65 2 5 2 31 359.514 5 ↓
Hi High (pH 8-9.5) 2.10 8.46 -38.43 1 5 1 29 358.506 5 ↓
Hi High (pH 8-9.5) 2.10 8.28 -38.93 1 5 1 29 358.506 5 ↓

Analogs

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Popular Name: 3-[(4-isopropoxy-3-methoxy-phenyl)methyl]-7,10-dimethyl-3,7,10-triazaspiro[5.5]undecane 3-[(4-isopropoxy-3-methoxy-pheny…

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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) 2.51 6.99 -39.01 1 5 1 29 362.538 5 ↓
Hi High (pH 8-9.5) 2.51 7.2 -37.45 1 5 1 29 362.538 5 ↓
Hi High (pH 8-9.5) 2.51 5.29 -6.06 0 5 0 28 361.53 5 ↓

Parameters Provided:

ring.id = 539400
filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

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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 = 539400 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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