UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione 6-[[[(1R)-indan-1-yl]-methyl-ami…

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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) 2.24 6.74 -12.27 0 6 0 61 364.401 3 ↓
Mid Mid (pH 6-8) 2.24 9.23 -46.59 1 6 1 62 365.409 3 ↓

Analogs

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Popular Name: 6-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione 6-[[[(1S)-indan-1-yl]-methyl-ami…

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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) 2.24 6.94 -11.15 0 6 0 61 364.401 3 ↓
Mid Mid (pH 6-8) 2.24 9.43 -48.63 1 6 1 62 365.409 3 ↓

Analogs

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Popular Name: 6-[[(3,4-dimethoxyphenyl)methyl-methyl-amino]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione 6-[[(3,4-dimethoxyphenyl)methyl-…

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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) 1.44 5.26 -15.43 0 8 0 79 398.415 6 ↓

Analogs

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Popular Name: 6-[(benzyl-(2,2,2-trifluoroethyl)amino)methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indole-7,8-dione 6-[(benzyl-(2,2,2-trifluoroethyl…

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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) 2.72 7.67 -10.98 0 6 0 61 406.36 6 ↓

Analogs

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Popular Name: 4-[(7,8-dioxo-2,3-dihydro-[1,4]dioxino[2,3-f]indol-6-yl)methyl]-N,N-diethyl-piperazine-1-sulfonamide 4-[(7,8-dioxo-2,3-dihydro-[1,4]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) 0.42 3.72 -18.62 0 10 0 101 438.506 6 ↓

Analogs

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Popular Name: 6-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-pyrazol-4-yl]methyl-methyl-amino]methyl]-2,3-dihydr 6-[[[1-[(3R)-1,1-dioxothiolan-3-…

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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) 0.14 3.54 -22.65 0 10 0 113 474.539 5 ↓
Lo Low (pH 4.5-6) 0.14 3.65 -52.57 1 10 1 114 475.547 5 ↓
Lo Low (pH 4.5-6) 0.14 6.22 -131.46 2 10 2 115 476.555 5 ↓

Analogs

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Popular Name: 6-[[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-pyrazol-4-yl]methyl-methyl-amino]methyl]-2,3-dihydr 6-[[[1-[(3S)-1,1-dioxothiolan-3-…

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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) 0.14 3.52 -23.29 0 10 0 113 474.539 5 ↓
Lo Low (pH 4.5-6) 0.14 3.63 -53.08 1 10 1 114 475.547 5 ↓
Lo Low (pH 4.5-6) 0.14 6.2 -131.3 2 10 2 115 476.555 5 ↓

Analogs

38596935
38596935

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Popular Name: 6-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]ind 6-[[(4R)-4-ethyl-6,7-dihydro-4H-…

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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) 2.73 7.47 -10.16 0 6 0 61 384.457 3 ↓
Lo Low (pH 4.5-6) 2.73 9.27 -43.11 1 6 1 62 385.465 3 ↓

Analogs

38596932
38596932

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Popular Name: 6-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-f]ind 6-[[(4S)-4-ethyl-6,7-dihydro-4H-…

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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) 2.73 7.36 -11.59 0 6 0 61 384.457 3 ↓
Lo Low (pH 4.5-6) 2.73 9.08 -46.41 1 6 1 62 385.465 3 ↓

Parameters Provided:

ring.id = 123579
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 = 123579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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