UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12038252
12038252

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Popular Name: N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]methyl]pent-4-enamid N-[[(2R)-7-chloro-5-(2-methylsul…

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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) 4.31 -2.31 -13 1 5 0 64 389.908 7 ↓

Analogs

12038248
12038248

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Popular Name: N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]methyl]pent-4-enamid N-[[(2S)-7-chloro-5-(2-methylsul…

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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) 4.31 -2.31 -12.93 1 5 0 64 389.908 7 ↓

Analogs

12212412
12212412

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Popular Name: (2S)-2-acetamido-N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]met (2S)-2-acetamido-N-[[(2S)-7-chlo…

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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) 2.81 -4.34 -23.52 2 7 0 93 481.043 9 ↓

Analogs

12212409
12212409

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Popular Name: (2S)-2-acetamido-N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]met (2S)-2-acetamido-N-[[(2R)-7-chlo…

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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) 2.81 -4.34 -21.97 2 7 0 93 481.043 9 ↓

Analogs

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Popular Name: 6-[(2S)-2-(aminomethyl)-7-chloro-2,3-dihydrobenzofuran-5-yl]-N-isopropyl-pyrimidin-4-amine 6-[(2S)-2-(aminomethyl)-7-chloro…

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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 5.9 -49.76 4 5 1 75 319.816 4 ↓
Hi High (pH 8-9.5) 1.98 5.49 -8 3 5 0 73 318.808 4 ↓
Mid Mid (pH 6-8) 1.98 6.28 -88.73 5 5 2 76 320.824 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-(aminomethyl)-7-chloro-2,3-dihydrobenzofuran-5-yl]-N-isopropyl-pyrimidin-4-amine 6-[(2R)-2-(aminomethyl)-7-chloro…

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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 5.93 -49.51 4 5 1 75 319.816 4 ↓
Hi High (pH 8-9.5) 1.98 5.56 -6.74 3 5 0 73 318.808 4 ↓
Mid Mid (pH 6-8) 1.98 6.3 -88.45 5 5 2 76 320.824 4 ↓

Analogs

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Popular Name: 4-[(2R)-2-methyl-2,3-dihydrobenzofuran-5-yl]pyrimidin-2-amine 4-[(2R)-2-methyl-2,3-dihydrobenz…

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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) 1.88 6.13 -8.33 2 4 0 61 227.267 1 ↓

Analogs

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Popular Name: 4-[(2S)-2-methyl-2,3-dihydrobenzofuran-5-yl]pyrimidin-2-amine 4-[(2S)-2-methyl-2,3-dihydrobenz…

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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) 1.88 6.12 -8.3 2 4 0 61 227.267 1 ↓

Analogs

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Popular Name: 2-chloro-4-(2,3-dihydrobenzofuran-5-yl)pyrimidine 2-chloro-4-(2,3-dihydrobenzofura…

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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) 2.71 5.85 -9.04 0 3 0 35 232.67 1 ↓

Analogs

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Popular Name: 4-chloro-6-(2,3-dihydrobenzofuran-5-yl)pyrimidine 4-chloro-6-(2,3-dihydrobenzofura…

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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 6.45 -6.36 0 3 0 35 232.67 1 ↓

Parameters Provided:

ring.id = 84291
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 = 84291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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