UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 5-({[2-(diethylamino)ethyl]amino}methylene)-1-(4-methylphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-({[2-(diethylamino)ethyl]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) 1.39 9.2 -52.48 3 6 1 71 361.491 7 ↓
Hi High (pH 8-9.5) 1.39 7.11 -10.67 2 6 0 70 360.483 7 ↓
Hi High (pH 8-9.5) 1.39 7.09 -10.71 2 6 0 70 360.483 7 ↓

Analogs

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Popular Name: 5-({[2-(diethylamino)ethyl]amino}methylene)-1-(2-methoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-({[2-(diethylamino)ethyl]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) 1.16 8.03 -54.39 3 7 1 81 377.49 8 ↓
Hi High (pH 8-9.5) 1.16 5.88 -13.29 2 7 0 79 376.482 8 ↓
Hi High (pH 8-9.5) 1.16 5.89 -13.38 2 7 0 79 376.482 8 ↓

Analogs

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Popular Name: 5-({[3-(diethylamino)propyl]amino}methylene)-1-(2,5-dimethoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-({[3-(diethylamino)propyl]amin…

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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) 1.67 8.1 -52.86 3 8 1 90 421.543 10 ↓
Ref Reference (pH 7) 1.67 8.1 -53.33 3 8 1 90 421.543 10 ↓
Hi High (pH 8-9.5) 1.67 5.98 -15.79 2 8 0 89 420.535 10 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-5-({[3-(diethylamino)propyl]amino}methylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 1-(3-chlorophenyl)-5-({[3-(dieth…

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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) 2.07 9.84 -48.98 3 6 1 71 395.936 8 ↓
Ref Reference (pH 7) 2.07 9.83 -49.48 3 6 1 71 395.936 8 ↓

Analogs

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Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-methyl-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-di (5E)-5-[(3-dimethylaminopropylam…

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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) 0.52 9.7 -51.54 2 6 1 60 347.464 6 ↓

Analogs

2378020
2378020
6129694
6129694

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Popular Name: (5E)-5-[(2-dimethylaminoethylamino)methylene]-1-methyl-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-dio (5E)-5-[(2-dimethylaminoethylami…

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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) 0.25 8.91 -54.32 2 6 1 60 333.437 5 ↓
Hi High (pH 8-9.5) 0.25 6.44 -11.25 1 6 0 59 332.429 5 ↓

Analogs

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Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-(2-methoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6- (5E)-5-[(3-dimethylaminopropylam…

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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) 0.68 7.46 -53.5 3 7 1 81 363.463 7 ↓

Analogs

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Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-(m-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[(3-dimethylaminopropylam…

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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) 1.09 8.7 -51.61 3 6 1 71 347.464 6 ↓
Hi High (pH 8-9.5) 1.09 6.23 -12.47 2 6 0 70 346.456 6 ↓

Analogs

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Popular Name: (5E)-5-[(2-dimethylaminoethylamino)methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione (5E)-5-[(2-dimethylaminoethylami…

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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) 0.63 7.91 -54.37 3 6 1 71 333.437 5 ↓
Hi High (pH 8-9.5) 0.63 5.44 -11.28 2 6 0 70 332.429 5 ↓
Hi High (pH 8-9.5) 0.63 5.44 -11.31 2 6 0 70 332.429 5 ↓

Analogs

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Popular Name: (5E)-5-[(3-dimethylaminopropylamino)methylene]-1-(4-isopropylphenyl)-2-thioxo-hexahydropyrimidine-4, (5E)-5-[(3-dimethylaminopropylam…

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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) 1.97 9.95 -50.99 3 6 1 71 375.518 7 ↓

Analogs

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Popular Name: (2R,3R)-2-[[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]-3- (2R,3R)-2-[[(E)-[1-(4-fluorophen…

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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) -0.28 7.87 -44.04 2 7 -1 107 378.405 6 ↓

Analogs

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Popular Name: (2R,3S)-2-[[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]-3- (2R,3S)-2-[[(E)-[1-(4-fluorophen…

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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) -0.28 8.09 -45.3 2 7 -1 107 378.405 6 ↓

Analogs

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Popular Name: (2S,3R)-2-[[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]-3- (2S,3R)-2-[[(E)-[1-(4-fluorophen…

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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) -0.28 8.89 -40.82 2 7 -1 107 378.405 6 ↓

Analogs

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Popular Name: (2S,3S)-2-[[(E)-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]-3- (2S,3S)-2-[[(E)-[1-(4-fluorophen…

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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) -0.28 8.75 -41.12 2 7 -1 107 378.405 6 ↓

Parameters Provided:

ring.id = 54741
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 = 54741 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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