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Analogs

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Popular Name: (3S)-1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3-cyano-6,7-dihydro-5H-c…

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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) 1.72 8.35 -53.29 0 5 -1 80 270.312 2 ↓
Mid Mid (pH 6-8) 1.72 9.28 -42.93 1 5 0 81 271.32 2 ↓

Analogs

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Popular Name: (3R)-1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3-cyano-6,7-dihydro-5H-c…

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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) 1.72 8.35 -47.48 0 5 -1 80 270.312 2 ↓
Mid Mid (pH 6-8) 1.72 9.27 -41.11 1 5 0 81 271.32 2 ↓

Analogs

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Popular Name: (3S)-1-(3-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3-carbamoyl-6,7-dihydro-…

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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) 0.78 5.86 -60 2 6 -1 99 288.327 3 ↓
Mid Mid (pH 6-8) 0.78 6.28 -54.99 3 6 0 101 289.335 3 ↓
Mid Mid (pH 6-8) 0.78 5.95 -43.15 3 6 0 101 289.335 3 ↓

Analogs

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Popular Name: (3R)-1-(3-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3-carbamoyl-6,7-dihydro-…

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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) 0.78 5.89 -59.7 2 6 -1 99 288.327 3 ↓
Mid Mid (pH 6-8) 0.78 6.32 -62.32 3 6 0 101 289.335 3 ↓
Mid Mid (pH 6-8) 0.78 5.93 -40.13 3 6 0 101 289.335 3 ↓

Analogs

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Popular Name: (3S)-1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(3-cyano-6,7-dihydro-5H-c…

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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) 2.05 9.78 -38.81 1 5 0 81 285.347 3 ↓
Mid Mid (pH 6-8) 2.05 8.83 -52.67 0 5 -1 80 284.339 3 ↓

Analogs

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Popular Name: (3R)-1-(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(3-cyano-6,7-dihydro-5H-c…

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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) 2.05 9.73 -41.26 1 5 0 81 285.347 3 ↓
Mid Mid (pH 6-8) 2.05 8.92 -51.65 0 5 -1 80 284.339 3 ↓

Analogs

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Popular Name: (3R)-1-[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[3-(aminomethyl)-6,7-dihy…

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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) 1.30 7.22 -184.39 5 4 3 49 263.409 3 ↓
Hi High (pH 8-9.5) 1.30 4.4 -22.14 3 4 1 47 261.393 3 ↓
Hi High (pH 8-9.5) 1.30 4.39 -49.18 3 4 1 47 261.393 3 ↓

Analogs

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Popular Name: (3S)-1-[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[3-(aminomethyl)-6,7-dihy…

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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) 1.30 7.2 -177.6 5 4 3 49 263.409 3 ↓
Hi High (pH 8-9.5) 1.30 4.38 -22.17 3 4 1 47 261.393 3 ↓
Hi High (pH 8-9.5) 1.30 4.4 -49.23 3 4 1 47 261.393 3 ↓

Analogs

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Popular Name: 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxam 2-[(3R)-3-(dimethylamino)pyrroli…

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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) 0.43 6.39 -37.2 4 6 1 79 290.391 3 ↓
Hi High (pH 8-9.5) 0.43 3.99 -8.39 3 6 0 78 289.383 3 ↓
Mid Mid (pH 6-8) 0.43 6.81 -80.65 5 6 2 80 291.399 3 ↓

Analogs

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Popular Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxam 2-[(3S)-3-(dimethylamino)pyrroli…

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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) 0.43 6.39 -36.74 4 6 1 79 290.391 3 ↓
Hi High (pH 8-9.5) 0.43 4.01 -8.81 3 6 0 78 289.383 3 ↓
Mid Mid (pH 6-8) 0.43 6.83 -81.51 5 6 2 80 291.399 3 ↓

Analogs

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Popular Name: 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidine 2-[(3R)-3-(dimethylamino)pyrroli…

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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) 0.50 5.46 -87.11 5 5 2 72 275.4 3 ↓
Hi High (pH 8-9.5) 0.50 5.03 -7.87 3 5 0 69 273.384 3 ↓
Mid Mid (pH 6-8) 0.50 7.43 -34.6 4 5 1 70 274.392 3 ↓

Analogs

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Popular Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamidine 2-[(3S)-3-(dimethylamino)pyrroli…

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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) 0.50 6.46 -88.08 5 5 2 72 275.4 3 ↓
Hi High (pH 8-9.5) 0.50 5.07 -8.13 3 5 0 69 273.384 3 ↓
Mid Mid (pH 6-8) 0.50 7.45 -34.19 4 5 1 70 274.392 3 ↓

Analogs

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Popular Name: (3R)-1-[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[3-(aminomethyl)-6,7-dihy…

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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) 2.05 8.27 -185.68 5 4 3 49 291.463 5 ↓
Hi High (pH 8-9.5) 2.05 5.79 -48.46 3 4 1 47 289.447 5 ↓
Hi High (pH 8-9.5) 2.05 5.96 -21.75 3 4 1 47 289.447 5 ↓

Analogs

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Popular Name: (3S)-1-[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[3-(aminomethyl)-6,7-dihy…

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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) 2.05 8.24 -178.83 5 4 3 49 291.463 5 ↓
Hi High (pH 8-9.5) 2.05 5.76 -21.35 3 4 1 47 289.447 5 ↓
Hi High (pH 8-9.5) 2.05 5.68 -49.19 3 4 1 47 289.447 5 ↓

Analogs

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Popular Name: 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[(3R)-3-(dimethylamino)pyrroli…

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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) 1.69 10.06 -68.46 2 5 1 62 276.36 3 ↓
Mid Mid (pH 6-8) 1.69 7.64 -40.42 1 5 0 61 275.352 3 ↓

Analogs

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Popular Name: 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[(3S)-3-(dimethylamino)pyrroli…

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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) 1.69 10.05 -71.24 2 5 1 62 276.36 3 ↓
Mid Mid (pH 6-8) 1.69 7.67 -38.4 1 5 0 61 275.352 3 ↓

Parameters Provided:

ring.id = 310188
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 = 310188 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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