UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4aR)-7-(4-phenylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aR)-7-(4-phenylpiperazin-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) 4.16 12.6 -16.34 0 4 0 54 356.473 2 ↓

Analogs

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Popular Name: 2-[(4aS)-7-(4-phenylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aS)-7-(4-phenylpiperazin-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) 4.16 12.61 -16.37 0 4 0 54 356.473 2 ↓

Analogs

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Popular Name: 2-[(4aR)-7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aR)-7-(diethylamino)-4,4a,5…

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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) 3.32 10.36 -13.8 0 3 0 51 267.376 3 ↓

Analogs

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Popular Name: 2-[(4aS)-7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aS)-7-(diethylamino)-4,4a,5…

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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) 3.32 10.29 -13.74 0 3 0 51 267.376 3 ↓

Analogs

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Popular Name: 2-[(4aR)-7-(azepan-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aR)-7-(azepan-1-yl)-4,4a,5,…

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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) 3.98 11.41 -13.99 0 3 0 51 293.414 1 ↓

Analogs

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Popular Name: 2-[(4aS)-7-(azepan-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aS)-7-(azepan-1-yl)-4,4a,5,…

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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) 3.98 11.47 -14.04 0 3 0 51 293.414 1 ↓

Analogs

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Popular Name: 2-[(4aR)-7-(4-benzyl-1-piperidyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aR)-7-(4-benzyl-1-piperidyl…

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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) 5.14 14.72 -15.88 0 3 0 51 369.512 3 ↓

Analogs

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Popular Name: 2-[(4aS)-7-(4-benzyl-1-piperidyl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aS)-7-(4-benzyl-1-piperidyl…

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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) 5.14 14.73 -14.8 0 3 0 51 369.512 3 ↓

Analogs

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Popular Name: 2-[(4aR)-7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aR)-7-[butyl(methyl)amino]-…

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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) 4.01 11.03 -14.28 0 3 0 51 281.403 4 ↓

Analogs

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Popular Name: 2-[(4aS)-7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile 2-[(4aS)-7-[butyl(methyl)amino]-…

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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) 4.01 10.95 -13.74 0 3 0 51 281.403 4 ↓

Parameters Provided:

ring.id = 581201
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 = 581201 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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