UCSF
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Analogs

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Popular Name: (1S,2R)-2-(cyclobutylmethylamino)cycloheptanecarbonitrile (1S,2R)-2-(cyclobutylmethylamino…

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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) 3.20 7.29 -42.03 2 2 1 40 207.341 3 ↓
Hi High (pH 8-9.5) 3.20 6.4 -4.53 1 2 0 36 206.333 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(cyclobutylmethylamino)cycloheptanecarbonitrile (1R,2R)-2-(cyclobutylmethylamino…

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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) 3.20 7.5 -38.47 2 2 1 40 207.341 3 ↓
Hi High (pH 8-9.5) 3.20 6.7 -5.19 1 2 0 36 206.333 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(cyclobutylmethylamino)cycloheptanecarbonitrile (1S,2S)-2-(cyclobutylmethylamino…

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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) 3.20 7.5 -38.46 2 2 1 40 207.341 3 ↓
Hi High (pH 8-9.5) 3.20 6.11 -5.11 1 2 0 36 206.333 3 ↓

Analogs

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Popular Name: (1R,2S)-2-(cyclobutylmethylamino)cycloheptanecarbonitrile (1R,2S)-2-(cyclobutylmethylamino…

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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) 3.20 7.3 -42.37 2 2 1 40 207.341 3 ↓
Hi High (pH 8-9.5) 3.20 6.38 -5.42 1 2 0 36 206.333 3 ↓

Analogs

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Popular Name: (1R,2R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-cycloheptanamine (1R,2R)-2-(aminomethyl)-N-(cyclo…

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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) 2.47 6.56 -112.48 4 2 2 32 226.408 4 ↓
Hi High (pH 8-9.5) 2.47 6.25 -32.55 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.47 4.97 -42.46 3 2 1 31 225.4 4 ↓

Analogs

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Popular Name: (1S,2R)-2-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-cycloheptanamine (1S,2R)-2-(aminomethyl)-N-(cyclo…

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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) 2.47 6.61 -113.05 4 2 2 32 226.408 4 ↓
Hi High (pH 8-9.5) 2.47 6.3 -32.34 3 2 1 30 225.4 4 ↓
Mid Mid (pH 6-8) 2.47 5.17 -42.62 3 2 1 31 225.4 4 ↓

Analogs

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Popular Name: 1-(aminomethyl)-N-(cyclobutylmethyl)-N-methyl-cycloheptanamine 1-(aminomethyl)-N-(cyclobutylmet…

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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) 2.67 6.7 -119.56 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.67 4.84 -39.91 3 2 1 31 225.4 4 ↓
Mid Mid (pH 6-8) 2.67 6.38 -29.85 3 2 1 30 225.4 4 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-cycloheptane-1,2-diamine (1R,2S)-N2-(cyclobutylmethyl)-N1…

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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) 3.06 7.07 -31.89 2 2 1 16 225.4 4 ↓
Lo Low (pH 4.5-6) 3.06 8.37 -112.24 3 2 2 21 226.408 4 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-cycloheptane-1,2-diamine (1S,2S)-N2-(cyclobutylmethyl)-N1…

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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) 3.06 7.76 -28.78 2 2 1 16 225.4 4 ↓
Lo Low (pH 4.5-6) 3.06 8.33 -111.8 3 2 2 21 226.408 4 ↓

Analogs

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Popular Name: (1R,2R)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-cycloheptane-1,2-diamine (1R,2R)-N2-(cyclobutylmethyl)-N1…

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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) 3.06 7.05 -30.84 2 2 1 16 225.4 4 ↓
Lo Low (pH 4.5-6) 3.06 8.35 -112.67 3 2 2 21 226.408 4 ↓

Analogs

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Popular Name: (1S,2R)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-cycloheptane-1,2-diamine (1S,2R)-N2-(cyclobutylmethyl)-N1…

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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) 3.06 7.47 -28.84 2 2 1 16 225.4 4 ↓
Lo Low (pH 4.5-6) 3.06 8.34 -111.84 3 2 2 21 226.408 4 ↓

Analogs

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Popular Name: (1R,2S)-N1-(cyclobutylmethyl)-N1-methyl-cycloheptane-1,2-diamine (1R,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.15 6.16 -120.84 4 2 2 32 212.381 3 ↓
Hi High (pH 8-9.5) 2.15 4.3 -38.54 3 2 1 31 211.373 3 ↓
Mid Mid (pH 6-8) 2.15 6.55 -32.52 3 2 1 30 211.373 3 ↓

Analogs

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Popular Name: (1S,2S)-N1-(cyclobutylmethyl)-N1-methyl-cycloheptane-1,2-diamine (1S,2S)-N1-(cyclobutylmethyl)-N1…

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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) 2.15 6.52 -119.66 4 2 2 32 212.381 3 ↓
Hi High (pH 8-9.5) 2.15 4.81 -37.42 3 2 1 31 211.373 3 ↓
Mid Mid (pH 6-8) 2.15 6.22 -29.83 3 2 1 30 211.373 3 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclobutylmethyl)-N1-ethyl-N2-methyl-cycloheptane-1,2-diamine (1R,2S)-N2-(cyclobutylmethyl)-N1…

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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) 3.44 8 -32.05 2 2 1 16 239.427 5 ↓
Mid Mid (pH 6-8) 3.44 9.2 -111.6 3 2 2 21 240.435 5 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclobutylmethyl)-N1-ethyl-N2-methyl-cycloheptane-1,2-diamine (1S,2S)-N2-(cyclobutylmethyl)-N1…

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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) 3.44 8.62 -29.1 2 2 1 16 239.427 5 ↓
Mid Mid (pH 6-8) 3.44 9.28 -108.36 3 2 2 21 240.435 5 ↓

Analogs

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Popular Name: (1R,2R)-N2-(cyclobutylmethyl)-N1-ethyl-N2-methyl-cycloheptane-1,2-diamine (1R,2R)-N2-(cyclobutylmethyl)-N1…

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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) 3.44 7.96 -30.9 2 2 1 16 239.427 5 ↓
Mid Mid (pH 6-8) 3.44 9.19 -111.74 3 2 2 21 240.435 5 ↓

Analogs

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Popular Name: (1S,2R)-N2-(cyclobutylmethyl)-N1-ethyl-N2-methyl-cycloheptane-1,2-diamine (1S,2R)-N2-(cyclobutylmethyl)-N1…

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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) 3.44 8.48 -29.13 2 2 1 16 239.427 5 ↓
Mid Mid (pH 6-8) 3.44 9.33 -111.36 3 2 2 21 240.435 5 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclobutylmethyl)-N2-methyl-N1-propyl-cycloheptane-1,2-diamine (1R,2S)-N2-(cyclobutylmethyl)-N2…

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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) 3.94 8.72 -32 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.94 9.94 -113.34 3 2 2 21 254.462 6 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclobutylmethyl)-N2-methyl-N1-propyl-cycloheptane-1,2-diamine (1S,2S)-N2-(cyclobutylmethyl)-N2…

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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) 3.94 9.44 -29.09 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.94 10.02 -113.51 3 2 2 21 254.462 6 ↓

Analogs

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Popular Name: (1R,2R)-N2-(cyclobutylmethyl)-N2-methyl-N1-propyl-cycloheptane-1,2-diamine (1R,2R)-N2-(cyclobutylmethyl)-N2…

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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) 3.94 8.73 -31.21 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.94 9.94 -114.05 3 2 2 21 254.462 6 ↓

Analogs

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Popular Name: (1S,2R)-N2-(cyclobutylmethyl)-N2-methyl-N1-propyl-cycloheptane-1,2-diamine (1S,2R)-N2-(cyclobutylmethyl)-N2…

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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) 3.94 9.12 -29.6 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.94 9.97 -113.9 3 2 2 21 254.462 6 ↓

Analogs

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Popular Name: (1S,2R)-2-[cyclobutylmethyl(methyl)amino]cycloheptanecarbonitrile (1S,2R)-2-[cyclobutylmethyl(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) 3.45 8.71 -42.1 1 2 1 28 221.368 3 ↓
Hi High (pH 8-9.5) 3.45 6.7 -6.36 0 2 0 27 220.36 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[cyclobutylmethyl(methyl)amino]cycloheptanecarbonitrile (1S,2S)-2-[cyclobutylmethyl(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) 3.45 8.84 -36.66 1 2 1 28 221.368 3 ↓
Hi High (pH 8-9.5) 3.45 7.23 -4.97 0 2 0 27 220.36 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[cyclobutylmethyl(methyl)amino]cycloheptanol (1S,2R)-2-[cyclobutylmethyl(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) 2.65 5.91 -30.05 2 2 1 25 212.357 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[cyclobutylmethyl(methyl)amino]cycloheptanol (1S,2S)-2-[cyclobutylmethyl(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) 2.65 5.97 -29.11 2 2 1 25 212.357 3 ↓

Analogs

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Popular Name: N-(cyclobutylmethyl)cycloheptanamine N-(cyclobutylmethyl)cycloheptana…

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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) 3.55 7.14 -35.94 2 1 1 17 182.331 3 ↓

Parameters Provided:

ring.id = 156168
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 156168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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