UCSF
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Analogs

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Popular Name: (3R)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-3-phenyl-propanenitrile (3R)-3-(5,6-dihydro-4H-cyclopent…

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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) 2.19 9.15 -7.99 1 2 0 36 282.412 5 ↓
Lo Low (pH 4.5-6) 2.19 10.4 -46.39 2 2 1 40 283.42 5 ↓

Analogs

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Popular Name: (3S)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-3-phenyl-propanenitrile (3S)-3-(5,6-dihydro-4H-cyclopent…

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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) 2.19 9.14 -7.13 1 2 0 36 282.412 5 ↓
Lo Low (pH 4.5-6) 2.19 10.4 -45.8 2 2 1 40 283.42 5 ↓

Analogs

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Popular Name: 2-bromo-6-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]phenol 2-bromo-6-[(5,6-dihydro-4H-cyclo…

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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) 3.95 7.28 -44.64 3 2 1 37 339.278 4 ↓
Hi High (pH 8-9.5) 3.95 6.64 -41.46 1 2 -1 35 337.262 4 ↓
Hi High (pH 8-9.5) 3.95 8.12 -31.22 2 2 0 40 338.27 4 ↓

Analogs

43314285
43314285

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Popular Name: N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,5-dimethylphenyl)methanamine N-(5,6-dihydro-4H-cyclopenta[b]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) 4.28 10.62 -41.78 2 1 1 17 272.437 4 ↓
Hi High (pH 8-9.5) 4.28 9.26 -4.08 1 1 0 12 271.429 4 ↓

Analogs

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Popular Name: N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2-nitrophenyl)methanamine N-(5,6-dihydro-4H-cyclopenta[b]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) 3.36 8.66 -9.12 1 4 0 58 288.372 5 ↓
Mid Mid (pH 6-8) 3.36 10.02 -44.52 2 4 1 62 289.38 5 ↓

Parameters Provided:

ring.id = 382388
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 = 382388 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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