UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19789963
19789963

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Popular Name: (1S,2R,4R)-N2-cyclopropyl-N2-ethyl-4-phenyl-cyclohexane-1,2-diamine (1S,2R,4R)-N2-cyclopropyl-N2-eth…

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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) 2.68 8.71 -119.07 4 2 2 32 260.425 4 ↓
Hi High (pH 8-9.5) 2.68 8.44 -30.81 3 2 1 30 259.417 4 ↓
Hi High (pH 8-9.5) 2.68 6.88 -40.93 3 2 1 31 259.417 4 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N2-cyclopropyl-N2-ethyl-4-phenyl-cyclohexane-1,2-diamine (1S,2S,4R)-N2-cyclopropyl-N2-eth…

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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) 2.68 7.91 -110.47 4 2 2 32 260.425 4 ↓
Hi High (pH 8-9.5) 2.68 8.26 -31.15 3 2 1 30 259.417 4 ↓
Hi High (pH 8-9.5) 2.68 6.41 -36.81 3 2 1 31 259.417 4 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N2-cyclopropyl-N2-methyl-4-phenyl-cyclohexane-1,2-diamine (1S,2R,4R)-N2-cyclopropyl-N2-met…

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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) 2.30 8.37 -119.36 4 2 2 32 246.398 3 ↓
Hi High (pH 8-9.5) 2.30 8.1 -31.85 3 2 1 30 245.39 3 ↓
Hi High (pH 8-9.5) 2.30 6.38 -40.61 3 2 1 31 245.39 3 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N2-cyclopropyl-N2-methyl-4-phenyl-cyclohexane-1,2-diamine (1S,2S,4R)-N2-cyclopropyl-N2-met…

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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) 2.30 7.42 -112.89 4 2 2 32 246.398 3 ↓
Hi High (pH 8-9.5) 2.30 7.92 -32.3 3 2 1 30 245.39 3 ↓
Hi High (pH 8-9.5) 2.30 5.58 -36.87 3 2 1 31 245.39 3 ↓

Analogs

19789963
19789963

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-N2-cyclopropyl-4-phenyl-N2-propyl-cyclohexane-1,2-diamine (1S,2R,4R)-N2-cyclopropyl-4-phen…

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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) 3.18 9.47 -121.04 4 2 2 32 274.452 5 ↓
Hi High (pH 8-9.5) 3.18 9.18 -31.08 3 2 1 30 273.444 5 ↓
Hi High (pH 8-9.5) 3.18 7.62 -41.16 3 2 1 31 273.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-N2-cyclopropyl-4-phenyl-N2-propyl-cyclohexane-1,2-diamine (1S,2S,4R)-N2-cyclopropyl-4-phen…

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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) 3.18 8.65 -112.07 4 2 2 32 274.452 5 ↓
Hi High (pH 8-9.5) 3.18 8.98 -31.36 3 2 1 30 273.444 5 ↓
Hi High (pH 8-9.5) 3.18 7.15 -37.24 3 2 1 31 273.444 5 ↓

Analogs

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Popular Name: 2-[[(1R,2R,5R)-2-(aminomethyl)-5-phenyl-cyclohexyl]-cyclopropyl-amino]ethanol 2-[[(1R,2R,5R)-2-(aminomethyl)-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) 1.98 5.81 -118.46 5 3 2 52 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5S)-2-(aminomethyl)-5-phenyl-cyclohexyl]-cyclopropyl-amino]ethanol 2-[[(1R,2R,5S)-2-(aminomethyl)-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) 1.98 5.05 -113.22 5 3 2 52 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5R)-2-(aminomethyl)-5-phenyl-cyclohexyl]-cyclopropyl-amino]ethanol 2-[[(1R,2S,5R)-2-(aminomethyl)-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) 1.98 6.07 -117 5 3 2 52 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5S)-2-(aminomethyl)-5-phenyl-cyclohexyl]-cyclopropyl-amino]ethanol 2-[[(1R,2S,5S)-2-(aminomethyl)-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) 1.98 5.73 -108.73 5 3 2 52 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[cyclopropyl(2-hydroxyethyl)amino]-4-phenyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[cyclopropyl(2-hydr…

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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) 2.96 8.15 -38.42 2 3 1 48 285.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[cyclopropyl(2-hydroxyethyl)amino]-4-phenyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[cyclopropyl(2-hydr…

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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) 2.96 8.18 -36.38 2 3 1 48 285.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[cyclopropyl(2-hydroxyethyl)amino]-4-phenyl-cyclohexanecarbonitrile (1R,2R,4R)-2-[cyclopropyl(2-hydr…

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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) 2.96 7.96 -37.99 2 3 1 48 285.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[cyclopropyl(2-hydroxyethyl)amino]-4-phenyl-cyclohexanecarbonitrile (1R,2R,4S)-2-[cyclopropyl(2-hydr…

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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) 2.96 8.38 -43.61 2 3 1 48 285.411 5 ↓

Parameters Provided:

ring.id = 137986
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 = 137986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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