UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-chloro-7-hydroxy-8-(1-piperidylmethyl)chromen-4-one 3-chloro-7-hydroxy-8-(1-piperidy…

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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) 3.03 6.45 -46.92 2 4 1 55 294.758 2 ↓
Hi High (pH 8-9.5) 3.03 7.02 -32.73 1 4 0 58 293.75 2 ↓

Analogs

41511928
41511928

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Popular Name: 3-chloro-7-hydroxy-8-[[(2R)-2-methyl-1-piperidyl]methyl]chromen-4-one 3-chloro-7-hydroxy-8-[[(2R)-2-me…

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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 6.62 -45.24 2 4 1 55 308.785 2 ↓
Hi High (pH 8-9.5) 3.36 7.38 -32.36 1 4 0 58 307.777 2 ↓

Analogs

41511924
41511924

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Popular Name: 3-chloro-7-hydroxy-8-[[(2S)-2-methyl-1-piperidyl]methyl]chromen-4-one 3-chloro-7-hydroxy-8-[[(2S)-2-me…

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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 6.93 -44.72 2 4 1 55 308.785 2 ↓
Hi High (pH 8-9.5) 3.36 7.51 -30.48 1 4 0 58 307.777 2 ↓

Analogs

41512680
41512680
41583897
41583897
41583898
41583898
41583899
41583899

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Popular Name: 3-chloro-7-hydroxy-8-[[(3R)-3-methyl-1-piperidyl]methyl]chromen-4-one 3-chloro-7-hydroxy-8-[[(3R)-3-me…

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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) 3.27 7.04 -47.28 2 4 1 55 308.785 2 ↓
Hi High (pH 8-9.5) 3.27 7.62 -31.91 1 4 0 58 307.777 2 ↓

Analogs

41583897
41583897
41583898
41583898
41583899
41583899
41512676
41512676

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Popular Name: 3-chloro-7-hydroxy-8-[[(3S)-3-methyl-1-piperidyl]methyl]chromen-4-one 3-chloro-7-hydroxy-8-[[(3S)-3-me…

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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) 3.27 6.74 -48.06 2 4 1 55 308.785 2 ↓
Hi High (pH 8-9.5) 3.27 7.51 -32.91 1 4 0 58 307.777 2 ↓

Analogs

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Popular Name: 3-chloro-7-hydroxy-8-[(4-methyl-1-piperidyl)methyl]chromen-4-one 3-chloro-7-hydroxy-8-[(4-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) 3.27 7.06 -48.07 2 4 1 55 308.785 2 ↓
Hi High (pH 8-9.5) 3.27 7.63 -32.86 1 4 0 58 307.777 2 ↓

Analogs

41583898
41583898
41583899
41583899
41512676
41512676
41512680
41512680

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Popular Name: 3-chloro-8-[[(3S,5R)-3,5-dimethyl-1-piperidyl]methyl]-7-hydroxy-chromen-4-one 3-chloro-8-[[(3S,5R)-3,5-dimethy…

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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) 3.75 7.33 -48.36 2 4 1 55 322.812 2 ↓
Hi High (pH 8-9.5) 3.75 8.09 -32.65 1 4 0 58 321.804 2 ↓

Analogs

41583899
41583899
41583897
41583897
41512676
41512676
41512680
41512680

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Popular Name: 3-chloro-8-[[(3S,5S)-3,5-dimethyl-1-piperidyl]methyl]-7-hydroxy-chromen-4-one 3-chloro-8-[[(3S,5S)-3,5-dimethy…

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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) 3.75 7.33 -47.7 2 4 1 55 322.812 2 ↓
Hi High (pH 8-9.5) 3.75 8.1 -33.14 1 4 0 58 321.804 2 ↓

Analogs

41583897
41583897
41583898
41583898
41512676
41512676
41512680
41512680

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-8-[[(3R,5R)-3,5-dimethyl-1-piperidyl]methyl]-7-hydroxy-chromen-4-one 3-chloro-8-[[(3R,5R)-3,5-dimethy…

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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) 3.75 7.34 -47.7 2 4 1 55 322.812 2 ↓
Hi High (pH 8-9.5) 3.75 8.1 -33.35 1 4 0 58 321.804 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.13 8 -58.07 2 6 1 81 366.821 5 ↓
Hi High (pH 8-9.5) 3.13 8.57 -39.31 1 6 0 84 365.813 5 ↓
Hi High (pH 8-9.5) 3.13 5.74 -13.54 1 6 0 80 365.813 5 ↓

Analogs

41586606
41586606

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Popular Name: ethyl ethyl

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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) 3.13 7.96 -52.21 2 6 1 81 366.821 5 ↓
Hi High (pH 8-9.5) 3.13 8.53 -34.29 1 6 0 84 365.813 5 ↓
Mid Mid (pH 6-8) 3.13 5.71 -11.91 1 6 0 80 365.813 5 ↓

Analogs

41586605
41586605

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Popular Name: ethyl ethyl

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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) 3.13 7.65 -52.92 2 6 1 81 366.821 5 ↓
Hi High (pH 8-9.5) 3.13 8.42 -35.73 1 6 0 84 365.813 5 ↓
Mid Mid (pH 6-8) 3.13 5.42 -11.59 1 6 0 80 365.813 5 ↓

Parameters Provided:

ring.id = 537601
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 = 537601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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