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Analogs

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Popular Name: (1S,2R)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexanecarbonitrile (1S,2R)-2-[(3-methyl-1,2,4-oxadi…

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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) 1.13 3.11 -56.02 2 5 1 79 221.284 3 ↓
Mid Mid (pH 6-8) 1.13 2.02 -14.68 1 5 0 75 220.276 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexanecarbonitrile (1S,2S)-2-[(3-methyl-1,2,4-oxadi…

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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) 1.13 3.33 -50.71 2 5 1 79 221.284 3 ↓
Mid Mid (pH 6-8) 1.13 2.3 -11.98 1 5 0 75 220.276 3 ↓

Analogs

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Popular Name: (1R,2R)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexanecarbonitrile (1R,2R)-2-[(3-methyl-1,2,4-oxadi…

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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) 1.13 3.33 -50.72 2 5 1 79 221.284 3 ↓
Mid Mid (pH 6-8) 1.13 2.13 -9.73 1 5 0 75 220.276 3 ↓

Analogs

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Popular Name: (1R,2S)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexanecarbonitrile (1R,2S)-2-[(3-methyl-1,2,4-oxadi…

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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) 1.13 3.11 -56.26 2 5 1 79 221.284 3 ↓
Mid Mid (pH 6-8) 1.13 2 -13.1 1 5 0 75 220.276 3 ↓

Analogs

43401938
43401938
43401942
43401942

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Popular Name: N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-cyclohexanamine N-[(3-tert-butyl-1,2,4-oxadiazol…

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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 6.58 -38.56 1 4 1 43 252.382 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.61 4.26 -43.54 3 7 1 94 339.46 7 ↓
Hi High (pH 8-9.5) 2.61 3.43 -9 2 7 0 89 338.452 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.61 4.09 -43.34 3 7 1 94 339.46 7 ↓
Hi High (pH 8-9.5) 2.61 3.27 -8.59 2 7 0 89 338.452 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.61 4.09 -42.92 3 7 1 94 339.46 7 ↓
Hi High (pH 8-9.5) 2.61 3.24 -8.63 2 7 0 89 338.452 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.61 4.26 -43.85 3 7 1 94 339.46 7 ↓
Hi High (pH 8-9.5) 2.61 3.27 -9.55 2 7 0 89 338.452 7 ↓

Analogs

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Popular Name: (1R,3S)-3-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine (1R,3S)-3-methoxy-N-[(3-methyl-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) 0.71 2.1 -47.04 2 5 1 65 226.3 4 ↓
Hi High (pH 8-9.5) 0.71 0.9 -7.49 1 5 0 60 225.292 4 ↓

Analogs

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Popular Name: (1S,3S)-3-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine (1S,3S)-3-methoxy-N-[(3-methyl-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) 0.71 2.24 -43.25 2 5 1 65 226.3 4 ↓
Hi High (pH 8-9.5) 0.71 1.05 -6.39 1 5 0 60 225.292 4 ↓

Analogs

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Popular Name: (1R,3R)-3-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine (1R,3R)-3-methoxy-N-[(3-methyl-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) 0.71 2.24 -43.24 2 5 1 65 226.3 4 ↓
Hi High (pH 8-9.5) 0.71 1.05 -6.15 1 5 0 60 225.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-methoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanamine (1S,3R)-3-methoxy-N-[(3-methyl-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) 0.71 2.1 -47.11 2 5 1 65 226.3 4 ↓
Hi High (pH 8-9.5) 0.71 0.92 -7.69 1 5 0 60 225.292 4 ↓

Analogs

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Popular Name: (1S)-3,3-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine (1S)-3,3-dimethyl-N-[[3-(methyls…

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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) 2.41 5.02 -46.49 2 4 1 56 270.422 5 ↓

Analogs

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Popular Name: (1R)-3,3-dimethyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine (1R)-3,3-dimethyl-N-[[3-(methyls…

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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) 2.41 5.02 -46.41 2 4 1 56 270.422 5 ↓

Parameters Provided:

ring.id = 156203
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 = 156203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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