UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(4S)-isothiochroman-4-yl]-6-methoxy-pyridin-3-amine N-[(4S)-isothiochroman-4-yl]-6-m…

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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) 3.01 5.47 -5.92 1 3 0 34 272.373 3 ↓

Analogs

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Popular Name: N-[(4R)-isothiochroman-4-yl]-6-methoxy-pyridin-3-amine N-[(4R)-isothiochroman-4-yl]-6-m…

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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) 3.01 5.47 -5.93 1 3 0 34 272.373 3 ↓

Analogs

37785750
37785750
37785751
37785751

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Popular Name: N-[(4R)-isothiochroman-4-yl]pyridin-3-amine N-[(4R)-isothiochroman-4-yl]pyri…

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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) 2.61 6.97 -5.32 1 2 0 25 242.347 2 ↓
Lo Low (pH 4.5-6) 2.61 7.47 -33.1 2 2 1 26 243.355 2 ↓

Analogs

37785750
37785750
37785751
37785751

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-isothiochroman-4-yl]pyridin-3-amine N-[(4S)-isothiochroman-4-yl]pyri…

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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) 2.61 6.97 -5.35 1 2 0 25 242.347 2 ↓
Lo Low (pH 4.5-6) 2.61 7.47 -33.08 2 2 1 26 243.355 2 ↓

Analogs

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Popular Name: N3-[(4S)-isothiochroman-4-yl]-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(4S)-isothiochroman-4-yl]-N4…

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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) 2.65 8.65 -31.21 2 3 1 29 286.424 3 ↓

Analogs

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Popular Name: N3-[(4R)-isothiochroman-4-yl]-N4,N4-dimethyl-pyridine-3,4-diamine N3-[(4R)-isothiochroman-4-yl]-N4…

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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) 2.65 8.67 -31.25 2 3 1 29 286.424 3 ↓

Analogs

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Popular Name: 2-chloro-N-[(4R)-isothiochroman-4-yl]pyridin-3-amine 2-chloro-N-[(4R)-isothiochroman-…

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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) 3.42 7.54 -5.56 1 2 0 25 276.792 2 ↓

Analogs

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Popular Name: 2-chloro-N-[(4S)-isothiochroman-4-yl]pyridin-3-amine 2-chloro-N-[(4S)-isothiochroman-…

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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) 3.42 7.54 -5.55 1 2 0 25 276.792 2 ↓

Analogs

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Popular Name: N5-[(4S)-isothiochroman-4-yl]-N2,N2-dimethyl-pyridine-2,5-diamine N5-[(4S)-isothiochroman-4-yl]-N2…

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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) 3.06 8.89 -27.63 2 3 1 29 286.424 3 ↓
Hi High (pH 8-9.5) 3.06 8.61 -6.22 1 3 0 28 285.416 3 ↓

Analogs

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Popular Name: N5-[(4R)-isothiochroman-4-yl]-N2,N2-dimethyl-pyridine-2,5-diamine N5-[(4R)-isothiochroman-4-yl]-N2…

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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) 3.06 8.89 -27.59 2 3 1 29 286.424 3 ↓
Hi High (pH 8-9.5) 3.06 8.61 -6.23 1 3 0 28 285.416 3 ↓

Analogs

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Popular Name: 2-ethoxy-N-[(4S)-isothiochroman-4-yl]pyridin-3-amine 2-ethoxy-N-[(4S)-isothiochroman-…

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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) 3.17 6.57 -5.12 1 3 0 34 286.4 4 ↓

Analogs

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Popular Name: 2-ethoxy-N-[(4R)-isothiochroman-4-yl]pyridin-3-amine 2-ethoxy-N-[(4R)-isothiochroman-…

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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) 3.17 6.57 -5.16 1 3 0 34 286.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(4S)-isothiochroman-4-yl]-N2,N2-dimethyl-pyridine-2,3-diamine N3-[(4S)-isothiochroman-4-yl]-N2…

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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) 2.84 9.35 -28.8 2 3 1 29 286.424 3 ↓
Hi High (pH 8-9.5) 2.84 8.88 -5.7 1 3 0 28 285.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(4R)-isothiochroman-4-yl]-N2,N2-dimethyl-pyridine-2,3-diamine N3-[(4R)-isothiochroman-4-yl]-N2…

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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) 2.84 9.38 -28.76 2 3 1 29 286.424 3 ↓
Hi High (pH 8-9.5) 2.84 8.9 -5.63 1 3 0 28 285.416 3 ↓

Analogs

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Popular Name: N-[(4S)-isothiochroman-4-yl]-2-methoxy-pyridin-3-amine N-[(4S)-isothiochroman-4-yl]-2-m…

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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) 2.80 5.65 -5.24 1 3 0 34 272.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-isothiochroman-4-yl]-2-methoxy-pyridin-3-amine N-[(4R)-isothiochroman-4-yl]-2-m…

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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) 2.80 5.64 -5.26 1 3 0 34 272.373 3 ↓

Parameters Provided:

ring.id = 544866
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 = 544866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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