UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[2-fluoro-5-(trifluoromet…

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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) 3.54 7.65 -7.7 1 2 0 25 299.267 2 ↓

Analogs

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Popular Name: (4R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindol-4-ol (4R)-1-[2-fluoro-5-(trifluoromet…

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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) 3.54 7.56 -7.58 1 2 0 25 299.267 2 ↓

Analogs

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Popular Name: (4S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[2-fluoro-5-(trifluoromet…

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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) 1.84 8.25 -42.72 3 2 1 33 299.291 2 ↓
Hi High (pH 8-9.5) 1.84 7.93 -5.77 2 2 0 31 298.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindol-4-amine (4R)-1-[2-fluoro-5-(trifluoromet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.84 8.15 -42.97 3 2 1 33 299.291 2 ↓
Hi High (pH 8-9.5) 1.84 7.83 -5.19 2 2 0 31 298.283 2 ↓

Analogs

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Popular Name: (4S)-1-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[4-(diethylamino)phenyl]-…

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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) 2.99 8.7 -7.18 1 3 0 28 284.403 4 ↓
Mid Mid (pH 6-8) 2.99 8.79 -25.34 2 3 0 30 285.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydroindol-4-ol (4R)-1-[4-(diethylamino)phenyl]-…

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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) 2.99 8.74 -7.12 1 3 0 28 284.403 4 ↓
Mid Mid (pH 6-8) 2.99 8.83 -25.29 2 3 0 30 285.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[4-(diethylamino)phenyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.29 9.29 -40.68 3 3 1 36 284.427 4 ↓
Hi High (pH 8-9.5) 1.29 8.98 -5.1 2 3 0 34 283.419 4 ↓
Mid Mid (pH 6-8) 1.29 9.39 -66.9 4 3 0 37 285.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydroindol-4-amine (4R)-1-[4-(diethylamino)phenyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.29 9.33 -40.98 3 3 1 36 284.427 4 ↓
Hi High (pH 8-9.5) 1.29 9.01 -4.6 2 3 0 34 283.419 4 ↓
Mid Mid (pH 6-8) 1.29 9.42 -67.4 4 3 0 37 285.435 4 ↓

Parameters Provided:

ring.id = 25990
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 = 25990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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