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Analogs

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Popular Name: 2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(1S,2R,4R)-2,4-dimethylcyclo…

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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) 3.67 8.98 -10.22 3 3 0 51 303.475 3 ↓
Mid Mid (pH 6-8) 3.67 9.3 -34.53 4 3 1 52 304.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(1S,2R,4S)-2,4-dimethylcyclo…

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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) 3.67 8.34 -10.79 3 3 0 51 303.475 3 ↓
Mid Mid (pH 6-8) 3.67 8.66 -34.39 4 3 1 52 304.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(1R,2R,4R)-2,4-dimethylcyclo…

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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) 3.67 8.69 -10.92 3 3 0 51 303.475 3 ↓
Mid Mid (pH 6-8) 3.67 8.99 -34.72 4 3 1 52 304.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide 2-[[(1R,2R,4S)-2,4-dimethylcyclo…

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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) 3.67 8.46 -10.86 3 3 0 51 303.475 3 ↓
Mid Mid (pH 6-8) 3.67 8.77 -34.71 4 3 1 52 304.483 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[[(1S,2R,4R)-2,4-dimethylcyclo…

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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 10.85 -37.52 2 4 0 66 288.391 3 ↓
Hi High (pH 8-9.5) 3.45 10.53 -51.9 1 4 -1 65 287.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[[(1S,2R,4S)-2,4-dimethylcyclo…

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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 10.22 -34.75 2 4 0 66 288.391 3 ↓
Hi High (pH 8-9.5) 3.45 9.9 -50.19 1 4 -1 65 287.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[[(1R,2R,4R)-2,4-dimethylcyclo…

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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 10.55 -34.82 2 4 0 66 288.391 3 ↓
Hi High (pH 8-9.5) 3.45 10.26 -50.01 1 4 -1 65 287.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic 2-[[(1R,2R,4S)-2,4-dimethylcyclo…

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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 10.31 -35.04 2 4 0 66 288.391 3 ↓
Hi High (pH 8-9.5) 3.45 10.01 -50.4 1 4 -1 65 287.383 3 ↓

Analogs

42245135
42245135

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Popular Name: 2-[cyclohexyl(ethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[cyclohexyl(ethyl)amino]-6,7-d…

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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) 4.00 10.47 -5.29 0 3 0 40 269.392 3 ↓

Analogs

42250806
42250806
42250811
42250811
42250816
42250816

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Popular Name: 2-[methyl-[(1S,3R)-3-methylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[methyl-[(1S,3R)-3-methylcyclo…

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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) 3.63 10.47 -5.63 0 3 0 40 269.392 2 ↓

Analogs

42250811
42250811
42250816
42250816
42250799
42250799

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Popular Name: 2-[methyl-[(1S,3S)-3-methylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[methyl-[(1S,3S)-3-methylcyclo…

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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) 3.63 9.72 -5.07 0 3 0 40 269.392 2 ↓

Analogs

42250816
42250816
42250799
42250799
42250806
42250806

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[methyl-[(1R,3R)-3-methylcyclo…

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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) 3.63 9.72 -5.07 0 3 0 40 269.392 2 ↓

Analogs

42250799
42250799
42250806
42250806
42250811
42250811

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[(1R,3S)-3-methylcyclohexyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[methyl-[(1R,3S)-3-methylcyclo…

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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) 3.63 10.47 -5.6 0 3 0 40 269.392 2 ↓

Analogs

43404883
43404883
43405293
43405293
43405295
43405295
43405354
43405354
43405391
43405391

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-ethylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile 2-[(4-ethylcyclohexyl)amino]-6,7…

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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) 3.84 10.03 -4.85 1 3 0 49 269.392 3 ↓

Parameters Provided:

ring.id = 525034
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 = 525034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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