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Analogs

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Popular Name: (1S,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclopentanecarbonitrile (1S,2R)-2-[(4-methyl-1,2,4-triaz…

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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) 0.17 6.65 -52.88 2 5 1 71 206.273 3 ↓
Mid Mid (pH 6-8) 0.17 5.46 -16.81 1 5 0 67 205.265 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclopentanecarbonitrile (1S,2S)-2-[(4-methyl-1,2,4-triaz…

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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) 0.17 6.44 -58.74 2 5 1 71 206.273 3 ↓
Mid Mid (pH 6-8) 0.17 5.27 -17.85 1 5 0 67 205.265 3 ↓

Analogs

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Popular Name: (1R,2R)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclopentanecarbonitrile (1R,2R)-2-[(4-methyl-1,2,4-triaz…

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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) 0.17 6.49 -56.4 2 5 1 71 206.273 3 ↓
Mid Mid (pH 6-8) 0.17 5.28 -13.6 1 5 0 67 205.265 3 ↓

Analogs

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Popular Name: (1R,2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclopentanecarbonitrile (1R,2S)-2-[(4-methyl-1,2,4-triaz…

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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) 0.17 6.6 -51.64 2 5 1 71 206.273 3 ↓
Mid Mid (pH 6-8) 0.17 5.65 -17.08 1 5 0 67 205.265 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1S)-1-(4-methyl-1,2…

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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) 0.73 6.69 -43.33 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.73 5.71 -18.93 1 5 0 67 219.292 3 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(1R)-1-(4-methyl-1,2…

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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) 0.73 6.91 -48.23 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.73 5.93 -19.36 1 5 0 67 219.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(1S)-1-(4-methyl-1,2…

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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) 0.73 6.72 -51.41 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.73 5.64 -14.66 1 5 0 67 219.292 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(1R)-1-(4-methyl-1,2…

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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) 0.73 6.52 -56.14 2 5 1 71 220.3 3 ↓
Mid Mid (pH 6-8) 0.73 5.59 -14.31 1 5 0 67 219.292 3 ↓

Analogs

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Popular Name: N-[(1S)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanamine N-[(1S)-1-[4-(2-methoxyethyl)-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) 1.07 6.24 -39.62 2 5 1 57 239.343 6 ↓
Hi High (pH 8-9.5) 1.07 5.21 -8.65 1 5 0 52 238.335 6 ↓

Analogs

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Popular Name: N-[(1R)-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]cyclopentanamine N-[(1R)-1-[4-(2-methoxyethyl)-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) 1.07 6.53 -38.94 2 5 1 57 239.343 6 ↓
Hi High (pH 8-9.5) 1.07 5.5 -8.78 1 5 0 52 238.335 6 ↓

Analogs

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Popular Name: 2-[cyclopentyl-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]amino]acetic 2-[cyclopentyl-[(4,5-dimethyl-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) -0.81 8.15 -43.06 1 6 0 75 252.318 5 ↓
Hi High (pH 8-9.5) -0.81 5.99 -58.97 0 6 -1 74 251.31 5 ↓

Analogs

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Popular Name: N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentanamine N-[(4-ethyl-5-methyl-1,2,4-triaz…

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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) 0.99 6.95 -45.69 2 4 1 47 209.317 4 ↓
Hi High (pH 8-9.5) 0.99 5.74 -11.04 1 4 0 43 208.309 4 ↓

Analogs

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Popular Name: N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopentanamine N-[(5-methyl-4-propyl-1,2,4-tria…

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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) 1.49 7.71 -45.55 2 4 1 47 223.344 5 ↓
Hi High (pH 8-9.5) 1.49 6.5 -10.53 1 4 0 43 222.336 5 ↓

Analogs

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Popular Name: N-[(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclopentanamine N-[(4-isopropyl-5-methyl-1,2,4-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) 1.35 7.17 -43.83 2 4 1 47 223.344 4 ↓
Hi High (pH 8-9.5) 1.35 5.94 -8.55 1 4 0 43 222.336 4 ↓

Parameters Provided:

ring.id = 156307
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 = 156307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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