UCSF
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Analogs

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Popular Name: (2S)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)indoline (2S)-2-(5-ethyl-2-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) 1.66 5.92 -9.72 1 4 0 43 228.299 2 ↓
Lo Low (pH 4.5-6) 1.66 6.46 -29.7 2 4 1 44 229.307 2 ↓

Analogs

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Popular Name: (2R)-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)indoline (2R)-2-(5-ethyl-2-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) 1.66 5.94 -9.72 1 4 0 43 228.299 2 ↓
Lo Low (pH 4.5-6) 1.66 7.01 -30.93 2 4 1 44 229.307 2 ↓

Analogs

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Popular Name: (2S)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)indoline (2S)-2-(2-methyl-5-propyl-1,2,4-…

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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) 2.16 6.69 -9.5 1 4 0 43 242.326 3 ↓
Lo Low (pH 4.5-6) 2.16 7.23 -29.85 2 4 1 44 243.334 3 ↓

Analogs

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Popular Name: (2R)-2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)indoline (2R)-2-(2-methyl-5-propyl-1,2,4-…

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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) 2.16 6.7 -9.56 1 4 0 43 242.326 3 ↓
Lo Low (pH 4.5-6) 2.16 7.79 -31.03 2 4 1 44 243.334 3 ↓

Analogs

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Popular Name: (2S)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)indoline (2S)-2-(5-isopropyl-2-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) 2.14 6.37 -9.58 1 4 0 43 242.326 2 ↓
Lo Low (pH 4.5-6) 2.14 7.03 -28.71 2 4 1 44 243.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)indoline (2R)-2-(5-isopropyl-2-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) 2.14 6.38 -9.61 1 4 0 43 242.326 2 ↓
Lo Low (pH 4.5-6) 2.14 7.59 -29.5 2 4 1 44 243.334 2 ↓

Analogs

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Popular Name: (2S)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)indoline (2S)-2-(5-tert-butyl-2-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) 2.81 6.92 -9.37 1 4 0 43 256.353 2 ↓
Lo Low (pH 4.5-6) 2.81 7.51 -28.51 2 4 1 44 257.361 2 ↓

Analogs

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Popular Name: (2R)-2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)indoline (2R)-2-(5-tert-butyl-2-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) 2.81 6.94 -9.36 1 4 0 43 256.353 2 ↓
Lo Low (pH 4.5-6) 2.81 8.07 -29.4 2 4 1 44 257.361 2 ↓

Analogs

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Popular Name: (2S)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)indoline (2S)-2-(5-isobutyl-2-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) 2.40 7.15 -9.25 1 4 0 43 256.353 3 ↓
Lo Low (pH 4.5-6) 2.40 7.56 -29.74 2 4 1 44 257.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)indoline (2R)-2-(5-isobutyl-2-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) 2.40 7.16 -9.25 1 4 0 43 256.353 3 ↓
Lo Low (pH 4.5-6) 2.40 8.12 -30.96 2 4 1 44 257.361 3 ↓

Parameters Provided:

ring.id = 143397
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 = 143397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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