UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(4-methoxyphenoxy)-3-[[(1R)-1-methylpropyl]-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-(4-methoxyphenoxy)-3-[[(1…

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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 7.41 -42.06 2 5 1 48 347.479 10 ↓
Hi High (pH 8-9.5) 3.27 6.11 -7.94 1 5 0 47 346.471 10 ↓

Analogs

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Popular Name: (2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-methylpropyl]-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-(4-methoxyphenoxy)-3-[[(1…

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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 7.48 -38.55 2 5 1 48 347.479 10 ↓
Hi High (pH 8-9.5) 3.27 6.1 -9.26 1 5 0 47 346.471 10 ↓

Analogs

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Popular Name: (2S)-1-(4-chlorophenoxy)-3-[[(1R)-1-methylpropyl]-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[[(1R…

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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) 3.89 8.64 -42.29 2 4 1 39 351.898 9 ↓
Hi High (pH 8-9.5) 3.89 7.35 -6.67 1 4 0 38 350.89 9 ↓

Analogs

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Popular Name: (2S)-1-(4-chlorophenoxy)-3-[[(1S)-1-methylpropyl]-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[[(1S…

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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) 3.89 8.71 -38.37 2 4 1 39 351.898 9 ↓
Hi High (pH 8-9.5) 3.89 7.34 -7.9 1 4 0 38 350.89 9 ↓

Analogs

35717953
35717953
35717955
35717955

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Popular Name: (2S)-1-(4-chlorophenoxy)-3-[3-methoxypropyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[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) 2.93 8.15 -48.52 2 5 1 48 367.897 11 ↓
Hi High (pH 8-9.5) 2.93 5.7 -7.59 1 5 0 47 366.889 11 ↓

Analogs

37850713
37850713
37850714
37850714
35717953
35717953
35717955
35717955

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Popular Name: (2R)-1-(4-chlorophenoxy)-3-[3-methoxypropyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[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) 2.93 7.7 -41.61 2 5 1 48 367.897 11 ↓
Hi High (pH 8-9.5) 2.93 5.59 -7.14 1 5 0 47 366.889 11 ↓

Analogs

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Popular Name: (2S)-1-[(1-methylpyrrol-2-yl)methyl-propyl-amino]-3-phenoxy-propan-2-ol (2S)-1-[(1-methylpyrrol-2-yl)met…

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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) 2.88 8.48 -42.72 2 4 1 39 303.426 9 ↓
Hi High (pH 8-9.5) 2.88 5.58 -9.11 1 4 0 38 302.418 9 ↓

Analogs

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Popular Name: (2R)-1-[(1-methylpyrrol-2-yl)methyl-propyl-amino]-3-phenoxy-propan-2-ol (2R)-1-[(1-methylpyrrol-2-yl)met…

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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) 2.88 8.21 -42.5 2 4 1 39 303.426 9 ↓
Hi High (pH 8-9.5) 2.88 6.03 -9.37 1 4 0 38 302.418 9 ↓

Analogs

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Popular Name: (2S)-1-(4-chlorophenoxy)-3-[isopentyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[isop…

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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) 4.33 10.23 -45.73 2 4 1 39 365.925 10 ↓
Hi High (pH 8-9.5) 4.33 7.94 -5.98 1 4 0 38 364.917 10 ↓

Analogs

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Popular Name: (2R)-1-(4-chlorophenoxy)-3-[isopentyl-[(1-methylpyrrol-2-yl)methyl]amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[isop…

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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) 4.33 10 -44.77 2 4 1 39 365.925 10 ↓
Hi High (pH 8-9.5) 4.33 7.76 -5.63 1 4 0 38 364.917 10 ↓

Analogs

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Popular Name: N-[(1-methylpyrrol-2-yl)methyl]-3-phenoxy-propan-1-amine N-[(1-methylpyrrol-2-yl)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) 2.67 8.04 -45.49 2 3 1 31 245.346 7 ↓
Hi High (pH 8-9.5) 2.67 6.68 -6.05 1 3 0 26 244.338 7 ↓

Parameters Provided:

ring.id = 45582
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 = 45582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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