UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34944547
34944547
34944549
34944549
39325298
39325298
39325300
39325300

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Popular Name: methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H,5H-pyrano[3,2-c]chromene-3-carboxylate methyl 2-amino-5-oxo-4-[3-(trifl…

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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) 3.67 3.94 -13.41 2 6 0 91 417.339 4 ↓

Analogs

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Popular Name: (4R)-2-amino-4-(3,5-ditert-butyl-4-hydroxy-phenyl)-5-oxo-4H-pyrano[5,6-c]chromene-3-carbonitrile (4R)-2-amino-4-(3,5-ditert-butyl…

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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) 5.77 10.7 -18.63 3 6 0 109 444.531 3 ↓
Lo Low (pH 4.5-6) 5.77 11.03 -65.08 4 6 1 111 445.539 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(3,5-ditert-butyl-4-hydroxy-phenyl)-5-oxo-4H-pyrano[5,6-c]chromene-3-carbonitrile (4S)-2-amino-4-(3,5-ditert-butyl…

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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) 5.77 10.69 -18.64 3 6 0 109 444.531 3 ↓
Lo Low (pH 4.5-6) 5.77 11.02 -65.09 4 6 1 111 445.539 3 ↓

Analogs

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Popular Name: N-[4-[(4R)-2-amino-3-cyano-5-oxo-4H-pyrano[5,6-c]chromen-4-yl]phenyl]acetamide N-[4-[(4R)-2-amino-3-cyano-5-oxo…

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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) 1.94 6.64 -26.82 3 7 0 118 373.368 2 ↓
Lo Low (pH 4.5-6) 1.94 6.97 -73.61 4 7 1 120 374.376 2 ↓

Analogs

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Popular Name: N-[4-[(4S)-2-amino-3-cyano-5-oxo-4H-pyrano[5,6-c]chromen-4-yl]phenyl]acetamide N-[4-[(4S)-2-amino-3-cyano-5-oxo…

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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) 1.94 6.64 -27.34 3 7 0 118 373.368 2 ↓
Lo Low (pH 4.5-6) 1.94 6.97 -75.86 4 7 1 120 374.376 2 ↓

Analogs

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Popular Name: 2-amino-4-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxyphenyl]-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile 2-amino-4-[3-({4-nitro-1H-pyrazo…

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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) 2.64 9.55 -19.86 2 11 0 162 471.429 5 ↓
Lo Low (pH 4.5-6) 2.64 9.96 -66.21 3 11 1 164 472.437 5 ↓

Analogs

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Popular Name: 2-amino-4-[3-({4-nitro-1H-pyrazol-1-yl}methyl)-4-methoxyphenyl]-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile 2-amino-4-[3-({4-nitro-1H-pyrazo…

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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) 2.64 9.55 -20.28 2 11 0 162 471.429 5 ↓
Lo Low (pH 4.5-6) 2.64 9.96 -68.95 3 11 1 164 472.437 5 ↓

Analogs

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Popular Name: (4R)-2-amino-4-(2-furyl)-5-keto-4H-pyrano[3,2-c]chromene-3-carboxylic-acid-ethyl-ester (4R)-2-amino-4-(2-furyl)-5-keto-…

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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) 2.43 1.61 -17.35 2 7 0 104 353.33 4 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(2-furyl)-5-keto-4H-pyrano[3,2-c]chromene-3-carboxylic-acid-ethyl-ester (4S)-2-amino-4-(2-furyl)-5-keto-…

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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) 2.43 1.61 -17.25 2 7 0 104 353.33 4 ↓

Analogs

8766948
8766948
33790552
33790552
33790553
33790553

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Popular Name: (4R)-2-amino-4-[3-[(4-tert-butylphenoxy)methyl]-4-methoxy-phenyl]-5-keto-4H-pyrano[3,2-c]chromene-3- (4R)-2-amino-4-[3-[(4-tert-butyl…

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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) 6.06 3.29 -19.28 2 7 0 107 508.574 6 ↓

Analogs

2785948
2785948

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Popular Name: (4R)-2-amino-4-(4-chlorophenyl)-8-(diethylamino)-5-keto-4H-pyrano[3,2-c]chromene-3-carbonitrile (4R)-2-amino-4-(4-chlorophenyl)-…

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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) 4.23 2.12 -13.65 2 6 0 92 421.884 4 ↓

Analogs

2785947
2785947

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Popular Name: (4S)-2-amino-4-(4-chlorophenyl)-8-(diethylamino)-5-keto-4H-pyrano[3,2-c]chromene-3-carbonitrile (4S)-2-amino-4-(4-chlorophenyl)-…

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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) 4.23 10.54 -15.42 2 6 0 92 421.884 4 ↓
Mid Mid (pH 6-8) 0.64 9.61 -35.4 3 6 1 95 422.892 3 ↓
Lo Low (pH 4.5-6) 0.64 9.94 -111.98 4 6 2 97 423.9 3 ↓

Analogs

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Popular Name: (4R)-2-amino-4-(4-chlorophenyl)-3-nitro-4H-pyrano[3,2-c]chromen-5-one (4R)-2-amino-4-(4-chlorophenyl)-…

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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) 3.57 0.83 -12.95 2 7 0 111 370.748 2 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(4-chlorophenyl)-3-nitro-4H-pyrano[3,2-c]chromen-5-one (4S)-2-amino-4-(4-chlorophenyl)-…

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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) 3.57 0.82 -12.94 2 7 0 111 370.748 2 ↓

Analogs

4551793
4551793
4551794
4551794
4574910
4574910
13940053
13940053
13940054
13940054

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Popular Name: methyl 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) 1.98 1.21 -13.77 2 8 0 110 411.41 5 ↓

Analogs

4551794
4551794
4574910
4574910
13940053
13940053
13940054
13940054
4551792
4551792

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Popular Name: methyl 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) 1.98 0.82 -14.94 2 8 0 110 411.41 5 ↓

Analogs

4574910
4574910
13940053
13940053
13940054
13940054
4551792
4551792

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Popular Name: methyl 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) 1.98 0.83 -14.38 2 8 0 110 411.41 5 ↓

Analogs

41195217
41195217
1033717
1033717
1033718
1033718

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Popular Name: isopropyl isopropyl

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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) 4.22 10.32 -14.85 2 6 0 92 411.841 4 ↓

Analogs

41195214
41195214
1033717
1033717

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Popular Name: isopropyl isopropyl

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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) 4.22 10.35 -15.04 2 6 0 92 411.841 4 ↓

Analogs

38600330
38600330

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Popular Name: (4R)-2-methyl-4-phenyl-4H-pyrano[3,2-c]chromen-5-one (4R)-2-methyl-4-phenyl-4H-pyrano…

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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) 4.55 11.26 -11.98 0 3 0 39 290.318 1 ↓

Analogs

38600327
38600327

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Popular Name: (4S)-2-methyl-4-phenyl-4H-pyrano[3,2-c]chromen-5-one (4S)-2-methyl-4-phenyl-4H-pyrano…

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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) 4.55 11.24 -11.93 0 3 0 39 290.318 1 ↓

Parameters Provided:

ring.id = 4777
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 = 4777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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