UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[cyclopropyl-[(1S)-1-(2-fluorophenyl)ethyl]amino]methyl]benzamide 3-[[cyclopropyl-[(1S)-1-(2-fluor…

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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) 2.98 8.3 -37.18 3 3 1 48 313.396 6 ↓
Mid Mid (pH 6-8) 2.98 6.63 -9.76 2 3 0 46 312.388 6 ↓

Analogs

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Popular Name: 3-[[cyclopropyl-[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]benzamide 3-[[cyclopropyl-[(1R)-1-(2-fluor…

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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) 2.98 8.54 -36.71 3 3 1 48 313.396 6 ↓
Mid Mid (pH 6-8) 2.98 6.29 -11.66 2 3 0 46 312.388 6 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)phenyl]methyl]-N-benzyl-cyclopropanamine N-[[2-(aminomethyl)phenyl]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) 2.64 9.52 -100.64 4 2 2 32 268.404 6 ↓
Hi High (pH 8-9.5) 2.64 9.16 -29.74 3 2 1 30 267.396 6 ↓
Hi High (pH 8-9.5) 2.64 7.75 -37.64 3 2 1 31 267.396 6 ↓

Analogs

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Popular Name: N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-cyclopropanamine N-[[4-(aminomethyl)phenyl]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) 2.69 9.42 -90.37 4 2 2 32 268.404 6 ↓
Hi High (pH 8-9.5) 2.69 9.01 -33.56 3 2 1 30 267.396 6 ↓

Analogs

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Popular Name: N-[[4-(aminomethyl)-2-fluoro-phenyl]methyl]-N-benzyl-cyclopropanamine N-[[4-(aminomethyl)-2-fluoro-phe…

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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) 2.78 9.55 -93.93 4 2 2 32 286.394 6 ↓
Hi High (pH 8-9.5) 2.78 9.15 -34.47 3 2 1 30 285.386 6 ↓
Hi High (pH 8-9.5) 2.78 7.49 -49.02 3 2 1 31 285.386 6 ↓

Analogs

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Popular Name: N-[[5-(aminomethyl)-2-fluoro-phenyl]methyl]-N-benzyl-cyclopropanamine N-[[5-(aminomethyl)-2-fluoro-phe…

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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) 2.78 9.2 -102.5 4 2 2 32 286.394 6 ↓
Hi High (pH 8-9.5) 2.78 7.18 -52.53 3 2 1 31 285.386 6 ↓
Hi High (pH 8-9.5) 2.78 8.79 -32.97 3 2 1 30 285.386 6 ↓

Analogs

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Popular Name: N-[[3-(aminomethyl)phenyl]methyl]-N-benzyl-cyclopropanamine N-[[3-(aminomethyl)phenyl]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 9.41 -94.36 4 2 2 32 268.404 6 ↓
Hi High (pH 8-9.5) 2.67 9 -32.73 3 2 1 30 267.396 6 ↓

Analogs

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Popular Name: 4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]benzamide 4-[[cyclopropyl-[(4-nitrophenyl)…

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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) 2.28 8.88 -62.38 3 6 1 93 326.376 7 ↓

Analogs

43457348
43457348

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Popular Name: N-[(2,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine N-[(2,4-dimethoxyphenyl)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) 3.51 10.84 -47.92 1 6 1 69 343.403 8 ↓

Analogs

43457348
43457348

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Popular Name: N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine N-[(2,5-dimethoxyphenyl)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) 3.51 10.84 -44.9 1 6 1 69 343.403 8 ↓

Analogs

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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) 3.73 11.33 -46.18 1 4 1 40 326.416 8 ↓
Hi High (pH 8-9.5) 3.73 9.02 -8.19 0 4 0 39 325.408 8 ↓

Analogs

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Popular Name: (1S)-N-benzyl-N-cyclopropyl-1-phenyl-propane-1,3-diamine (1S)-N-benzyl-N-cyclopropyl-1-ph…

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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) 2.76 7.13 -52.74 3 2 1 31 281.423 7 ↓
Mid Mid (pH 6-8) 2.76 9.63 -107.64 4 2 2 32 282.431 7 ↓

Analogs

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Popular Name: (1R)-N-benzyl-N-cyclopropyl-1-phenyl-propane-1,3-diamine (1R)-N-benzyl-N-cyclopropyl-1-ph…

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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) 2.76 7.16 -51.21 3 2 1 31 281.423 7 ↓
Mid Mid (pH 6-8) 2.76 9.54 -119.7 4 2 2 32 282.431 7 ↓

Analogs

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Popular Name: N-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine N-[[4-methoxy-3-(methoxymethyl)p…

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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) 3.88 11.63 -38.19 1 3 1 23 358.527 9 ↓
Hi High (pH 8-9.5) 3.88 9.35 -5.5 0 3 0 22 357.519 9 ↓

Analogs

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Popular Name: 2-[[cyclopropyl-[(2-ethoxyphenyl)methyl]amino]methyl]-6-methoxy-phenol 2-[[cyclopropyl-[(2-ethoxyphenyl…

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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) 3.43 9 -32.08 2 4 1 43 328.432 8 ↓
Hi High (pH 8-9.5) 3.43 6.85 -7.69 1 4 0 42 327.424 8 ↓

Analogs

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Popular Name: 2-[2-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]phenoxy]ethanol 2-[2-[[cyclopropyl-[(2-methoxyph…

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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) 2.89 8.02 -29.5 2 4 1 43 328.432 9 ↓
Hi High (pH 8-9.5) 2.89 5.92 -7.58 1 4 0 42 327.424 9 ↓

Analogs

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Popular Name: 2-[3-[[cyclopropyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]phenoxy]acetamide 2-[3-[[cyclopropyl-[(4-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) 2.70 9.82 -45.2 3 4 1 57 357.499 9 ↓
Hi High (pH 8-9.5) 2.70 7.51 -13.32 2 4 0 56 356.491 9 ↓

Analogs

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Popular Name: 4-[[cyclopropyl-[(2-methoxyphenyl)methyl]amino]methyl]benzoic 4-[[cyclopropyl-[(2-methoxypheny…

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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 11.41 -68.82 1 4 0 54 311.381 7 ↓
Hi High (pH 8-9.5) 3.42 9.32 -52.47 0 4 -1 53 310.373 7 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropyl-amino]methyl]-4-fluoro-benzonitrile 3-[[[(1S)-1-(4-chlorophenyl)ethy…

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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) 4.59 10.74 -5.14 0 2 0 27 328.818 5 ↓
Mid Mid (pH 6-8) 4.59 12.64 -41.2 1 2 1 28 329.826 5 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-(4-chlorophenyl)ethyl]-cyclopropyl-amino]methyl]-4-fluoro-benzonitrile 3-[[[(1R)-1-(4-chlorophenyl)ethy…

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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) 4.59 10.51 -5.91 0 2 0 27 328.818 5 ↓
Mid Mid (pH 6-8) 4.59 12.55 -40.95 1 2 1 28 329.826 5 ↓

Analogs

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Popular Name: 4-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]aniline 4-[[cyclopropyl-[(2,5-dimethylph…

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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) 3.41 10.54 -31.92 3 2 1 30 281.423 5 ↓

Analogs

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Popular Name: 3-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]aniline 3-[[cyclopropyl-[(2,5-dimethylph…

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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) 3.38 10.53 -32.28 3 2 1 30 281.423 5 ↓

Analogs

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Popular Name: 2-[[cyclopropyl-[(2,5-dimethylphenyl)methyl]amino]methyl]aniline 2-[[cyclopropyl-[(2,5-dimethylph…

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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) 3.77 10.81 -31.19 3 2 1 30 281.423 5 ↓

Analogs

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Popular Name: 4-[[(2-chloro-6-fluoro-phenyl)methyl-cyclopropyl-amino]methyl]aniline 4-[[(2-chloro-6-fluoro-phenyl)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) 3.33 9.53 -26.57 3 2 1 30 305.804 5 ↓
Hi High (pH 8-9.5) 3.33 7.5 -4.51 2 2 0 29 304.796 5 ↓

Analogs

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Popular Name: 3-[[(2-chloro-6-fluoro-phenyl)methyl-cyclopropyl-amino]methyl]aniline 3-[[(2-chloro-6-fluoro-phenyl)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) 3.30 9.65 -26.97 3 2 1 30 305.804 5 ↓
Hi High (pH 8-9.5) 3.30 7.53 -4.21 2 2 0 29 304.796 5 ↓

Analogs

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Popular Name: 2-[[(2-chloro-6-fluoro-phenyl)methyl-cyclopropyl-amino]methyl]aniline 2-[[(2-chloro-6-fluoro-phenyl)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) 3.69 9.92 -26.41 3 2 1 30 305.804 5 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

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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 = 26793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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