UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-pyridin-4-amine 2-[(cyclopropylamino)methyl]-N-(…

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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) 1.39 5.77 -101.55 3 4 2 43 251.374 8 ↓
Mid Mid (pH 6-8) 1.39 4.47 -29.56 2 4 1 39 250.366 8 ↓

Analogs

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Popular Name: 5-chloro-6-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-pyridin-2-amine 5-chloro-6-[(cyclopropylamino)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) 2.41 6.92 -31.91 2 4 1 42 284.811 8 ↓
Hi High (pH 8-9.5) 2.41 5.62 -5.91 1 4 0 37 283.803 8 ↓

Analogs

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Popular Name: 6-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-pyridin-2-amine 6-[(cyclopropylamino)methyl]-N-(…

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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) 1.39 6.52 -35.83 2 4 1 42 250.366 8 ↓
Mid Mid (pH 6-8) 1.39 5.54 -26.53 2 4 1 39 250.366 8 ↓

Analogs

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Popular Name: 5-chloro-6-[(cyclopropylamino)methyl]-N-ethyl-N-[(1S)-2-methoxy-1-methyl-ethyl]pyridin-2-amine 5-chloro-6-[(cyclopropylamino)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) 2.84 8.01 -30.34 2 4 1 42 298.838 8 ↓

Analogs

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Popular Name: 5-chloro-6-[(cyclopropylamino)methyl]-N-ethyl-N-[(1R)-2-methoxy-1-methyl-ethyl]pyridin-2-amine 5-chloro-6-[(cyclopropylamino)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) 2.84 7.9 -30.7 2 4 1 42 298.838 8 ↓

Analogs

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Popular Name: 6-[(cyclopropylamino)methyl]-N-isobutyl-N-(2-methoxyethyl)pyridin-2-amine 6-[(cyclopropylamino)methyl]-N-i…

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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) 2.24 7.9 -32.74 2 4 1 42 278.42 9 ↓
Mid Mid (pH 6-8) 2.24 6.87 -22.74 2 4 1 39 278.42 9 ↓
Lo Low (pH 4.5-6) 2.24 8.16 -93.66 3 4 2 43 279.428 9 ↓

Analogs

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Popular Name: 5-chloro-6-[(cyclopropylamino)methyl]-N-isobutyl-N-(2-methoxyethyl)pyridin-2-amine 5-chloro-6-[(cyclopropylamino)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) 3.26 8.29 -29.12 2 4 1 42 312.865 9 ↓

Analogs

21958420
21958420

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Popular Name: (1S)-N-cyclopropyl-N-ethyl-1-(2-pyridyl)ethane-1,2-diamine (1S)-N-cyclopropyl-N-ethyl-1-(2-…

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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) 0.30 5.21 -23.89 3 3 1 43 206.313 5 ↓
Hi High (pH 8-9.5) 0.30 2.98 -2.44 2 3 0 42 205.305 5 ↓
Mid Mid (pH 6-8) 0.30 5.54 -114.67 4 3 2 45 207.321 5 ↓

Analogs

21958420
21958420

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Popular Name: (1R)-N-cyclopropyl-N-ethyl-1-(2-pyridyl)ethane-1,2-diamine (1R)-N-cyclopropyl-N-ethyl-1-(2-…

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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) 0.30 5.09 -24.87 3 3 1 43 206.313 5 ↓
Hi High (pH 8-9.5) 0.30 2.9 -4.35 2 3 0 42 205.305 5 ↓
Mid Mid (pH 6-8) 0.30 5.47 -115.81 4 3 2 45 207.321 5 ↓

Analogs

21958420
21958420

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Popular Name: (1S)-N-cyclopropyl-N-methyl-1-(2-pyridyl)ethane-1,2-diamine (1S)-N-cyclopropyl-N-methyl-1-(2…

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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) -0.08 2.57 -42.5 3 3 1 44 192.286 4 ↓
Mid Mid (pH 6-8) -0.08 4.62 -24.63 3 3 1 43 192.286 4 ↓
Mid Mid (pH 6-8) -0.08 4.89 -115.03 4 3 2 45 193.294 4 ↓

Analogs

21958420
21958420

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Popular Name: (1R)-N-cyclopropyl-N-methyl-1-(2-pyridyl)ethane-1,2-diamine (1R)-N-cyclopropyl-N-methyl-1-(2…

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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) -0.08 2.55 -44.01 3 3 1 44 192.286 4 ↓
Mid Mid (pH 6-8) -0.08 4.43 -25.85 3 3 1 43 192.286 4 ↓
Mid Mid (pH 6-8) -0.08 4.94 -109.1 4 3 2 45 193.294 4 ↓

Analogs

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Popular Name: (1S)-N-cyclopropyl-N-propyl-1-(2-pyridyl)ethane-1,2-diamine (1S)-N-cyclopropyl-N-propyl-1-(2…

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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) 0.80 5.97 -24.15 3 3 1 43 220.34 6 ↓
Hi High (pH 8-9.5) 0.80 3.7 -2.35 2 3 0 42 219.332 6 ↓
Mid Mid (pH 6-8) 0.80 6.28 -116.21 4 3 2 45 221.348 6 ↓

Analogs

21958420
21958420

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Popular Name: (1R)-N-cyclopropyl-N-propyl-1-(2-pyridyl)ethane-1,2-diamine (1R)-N-cyclopropyl-N-propyl-1-(2…

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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) 0.80 5.84 -25.14 3 3 1 43 220.34 6 ↓
Hi High (pH 8-9.5) 0.80 3.63 -4.22 2 3 0 42 219.332 6 ↓
Mid Mid (pH 6-8) 0.80 6.23 -117.5 4 3 2 45 221.348 6 ↓

Analogs

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Popular Name: (2R)-3-chloro-N-cyclopropyl-2-methyl-N-(2-pyridylmethyl)propanamide (2R)-3-chloro-N-cyclopropyl-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) 1.61 7.46 -8.06 0 3 0 33 252.745 5 ↓
Lo Low (pH 4.5-6) 1.61 7.34 -40.33 1 3 1 34 253.753 5 ↓

Analogs

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Popular Name: (2S)-3-chloro-N-cyclopropyl-2-methyl-N-(2-pyridylmethyl)propanamide (2S)-3-chloro-N-cyclopropyl-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) 1.61 7.6 -7.88 0 3 0 33 252.745 5 ↓
Lo Low (pH 4.5-6) 1.61 7.07 -34.5 1 3 1 34 253.753 5 ↓

Analogs

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Popular Name: N-cyclopropyl-3-methyl-N-(2-pyridylmethyl)butanamide N-cyclopropyl-3-methyl-N-(2-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) 1.91 7.24 -11.12 0 3 0 33 232.327 5 ↓
Lo Low (pH 4.5-6) 1.91 7.9 -32.56 1 3 1 34 233.335 5 ↓

Analogs

43604927
43604927

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Popular Name: N-cyclopropyl-3-(ethylamino)-N-(2-pyridylmethyl)propanamide N-cyclopropyl-3-(ethylamino)-N-(…

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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) 0.34 5.96 -44.14 2 4 1 50 248.35 7 ↓
Lo Low (pH 4.5-6) 0.34 6.62 -85.2 3 4 2 51 249.358 7 ↓

Analogs

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Popular Name: N-cyclopropyl-2-(ethylamino)-2-methyl-N-(2-pyridylmethyl)propanamide N-cyclopropyl-2-(ethylamino)-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) 1.23 6.43 -38.05 2 4 1 50 262.377 6 ↓
Hi High (pH 8-9.5) 1.23 6.27 -5.5 1 4 0 45 261.369 6 ↓
Lo Low (pH 4.5-6) 1.23 6.54 -87.58 3 4 2 51 263.385 6 ↓

Analogs

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Popular Name: N-cyclopropyl-2-methyl-2-(methylamino)-N-(2-pyridylmethyl)propanamide N-cyclopropyl-2-methyl-2-(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) 0.85 5.57 -40.31 2 4 1 50 248.35 5 ↓
Hi High (pH 8-9.5) 0.85 5.8 -5.57 1 4 0 45 247.342 5 ↓
Lo Low (pH 4.5-6) 0.85 5.7 -89.29 3 4 2 51 249.358 5 ↓

Analogs

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Popular Name: (2S)-2-bromo-N-cyclopropyl-N-(2-pyridylmethyl)butanamide (2S)-2-bromo-N-cyclopropyl-N-(2-…

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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) 1.86 7.56 -8.21 0 3 0 33 297.196 5 ↓
Lo Low (pH 4.5-6) 1.86 7.72 -42.33 1 3 1 34 298.204 5 ↓

Analogs

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Popular Name: (2R)-2-bromo-N-cyclopropyl-N-(2-pyridylmethyl)butanamide (2R)-2-bromo-N-cyclopropyl-N-(2-…

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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) 1.86 7.78 -8.88 0 3 0 33 297.196 5 ↓
Lo Low (pH 4.5-6) 1.86 7.59 -39.72 1 3 1 34 298.204 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.86 9.02 -17.84 0 6 0 63 347.459 9 ↓
Lo Low (pH 4.5-6) 1.86 9.68 -40.1 1 6 1 64 348.467 9 ↓

Analogs

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Popular Name: N'-cyclopropyl-N,N-dipropyl-N'-(2-pyridylmethyl)butanediamide N'-cyclopropyl-N,N-dipropyl-N'-(…

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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) 1.91 9.61 -12.03 0 5 0 54 331.46 10 ↓
Lo Low (pH 4.5-6) 1.91 10.26 -35.02 1 5 1 55 332.468 10 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]amino]acetonitrile 2-[cyclopropyl-[(4-methoxy-3,5-d…

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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) 1.92 5.55 -40.94 1 4 1 50 246.334 5 ↓
Mid Mid (pH 6-8) 1.92 4.96 -9.37 0 4 0 49 245.326 5 ↓

Analogs

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Popular Name: (1S)-N-[(5-bromo-2-pyridyl)methyl]-2,2-dimethyl-cyclopropanamine (1S)-N-[(5-bromo-2-pyridyl)methy…

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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) 2.23 6.16 -37.31 2 2 1 29 256.167 3 ↓
Hi High (pH 8-9.5) 2.23 4.8 -2.55 1 2 0 25 255.159 3 ↓

Analogs

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Popular Name: (1R)-N-[(5-bromo-2-pyridyl)methyl]-2,2-dimethyl-cyclopropanamine (1R)-N-[(5-bromo-2-pyridyl)methy…

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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) 2.23 6.16 -37.4 2 2 1 29 256.167 3 ↓
Hi High (pH 8-9.5) 2.23 4.9 -2.46 1 2 0 25 255.159 3 ↓

Analogs

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Popular Name: (1S,2R)-N-[(5-bromo-2-pyridyl)methyl]-2-methyl-cyclopropanamine (1S,2R)-N-[(5-bromo-2-pyridyl)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) 2.28 5.67 -36.98 2 2 1 29 242.14 3 ↓
Hi High (pH 8-9.5) 2.28 4.29 -2.55 1 2 0 25 241.132 3 ↓

Analogs

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Popular Name: (1S,2S)-N-[(5-bromo-2-pyridyl)methyl]-2-methyl-cyclopropanamine (1S,2S)-N-[(5-bromo-2-pyridyl)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) 2.28 5.42 -37.57 2 2 1 29 242.14 3 ↓
Hi High (pH 8-9.5) 2.28 4.11 -2.57 1 2 0 25 241.132 3 ↓

Analogs

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Popular Name: (1R,2R)-N-[(5-bromo-2-pyridyl)methyl]-2-methyl-cyclopropanamine (1R,2R)-N-[(5-bromo-2-pyridyl)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) 2.28 5.42 -37.73 2 2 1 29 242.14 3 ↓
Hi High (pH 8-9.5) 2.28 4.12 -2.64 1 2 0 25 241.132 3 ↓

Analogs

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Popular Name: (1R,2S)-N-[(5-bromo-2-pyridyl)methyl]-2-methyl-cyclopropanamine (1R,2S)-N-[(5-bromo-2-pyridyl)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) 2.28 5.66 -37.24 2 2 1 29 242.14 3 ↓
Hi High (pH 8-9.5) 2.28 4.39 -2.54 1 2 0 25 241.132 3 ↓

Analogs

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Popular Name: 4-amino-N-cyclopropyl-4-methyl-N-(2-pyridylmethyl)pentanamide 4-amino-N-cyclopropyl-4-methyl-N…

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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) 1.02 5.25 -51.08 3 4 1 61 262.377 6 ↓
Lo Low (pH 4.5-6) 1.02 5.9 -87.96 4 4 2 62 263.385 6 ↓

Analogs

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Popular Name: 2-[2-[cyclopropyl(2-pyridylmethyl)amino]-2-oxo-ethoxy]acetic 2-[2-[cyclopropyl(2-pyridylmethy…

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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) -0.51 7.19 -55.68 0 6 -1 83 263.273 7 ↓
Lo Low (pH 4.5-6) -0.51 6.88 -62.78 1 6 0 84 264.281 7 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(6-methoxy-2-pyridyl)methyl]propane-1,3-diamine N-cyclopropyl-N-[(6-methoxy-2-py…

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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) 0.41 0.86 -45.15 3 4 1 53 236.339 7 ↓
Mid Mid (pH 6-8) 0.41 2.88 -106.63 4 4 2 54 237.347 7 ↓

Analogs

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Popular Name: 3-[cyclopropyl-[(6-methoxy-2-pyridyl)methyl]amino]propanenitrile 3-[cyclopropyl-[(6-methoxy-2-pyr…

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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) 0.79 3.29 -8.69 0 4 0 49 231.299 6 ↓
Lo Low (pH 4.5-6) 0.79 5.25 -47.73 1 4 1 50 232.307 6 ↓

Analogs

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Popular Name: 3-[cyclopropyl-[(6-methoxy-2-pyridyl)methyl]amino]propanethioamide 3-[cyclopropyl-[(6-methoxy-2-pyr…

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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) 0.52 3.85 -40.78 3 4 1 53 266.39 7 ↓
Mid Mid (pH 6-8) 0.52 1.83 -10.6 2 4 0 51 265.382 7 ↓

Analogs

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Popular Name: 3-[cyclopropyl-[(6-methoxy-2-pyridyl)methyl]amino]-N'-hydroxy-propanamidine 3-[cyclopropyl-[(6-methoxy-2-pyr…

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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) 0.62 1.69 -39.61 4 6 1 85 265.337 7 ↓
Mid Mid (pH 6-8) 0.62 -0.32 -8.45 3 6 0 84 264.329 7 ↓

Analogs

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Popular Name: 3-[cyclopropyl-[(6-methoxy-2-pyridyl)methyl]amino]propanamidine 3-[cyclopropyl-[(6-methoxy-2-pyr…

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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) 0.70 2.43 -105.69 5 5 2 78 250.346 7 ↓
Mid Mid (pH 6-8) 0.70 0.41 -36.67 4 5 1 77 249.338 7 ↓

Analogs

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Popular Name: 3-[cyclopropyl-[(6-methoxy-2-pyridyl)methyl]amino]propanoic 3-[cyclopropyl-[(6-methoxy-2-pyr…

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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) 0.85 5.4 -43.85 1 5 0 67 250.298 7 ↓
Hi High (pH 8-9.5) 0.85 3.39 -48.04 0 5 -1 65 249.29 7 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(6-methoxy-2-pyridyl)methyl]amino]acetic 2-[cyclopropyl-[(6-methoxy-2-pyr…

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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) -0.33 4.68 -33.67 1 5 0 67 236.271 6 ↓
Hi High (pH 8-9.5) -0.33 2.97 -53.67 0 5 -1 65 235.263 6 ↓

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) 1.57 4.02 -11 0 5 0 52 264.325 8 ↓
Mid Mid (pH 6-8) 1.57 5.67 -40.32 1 5 1 53 265.333 8 ↓

Analogs

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Popular Name: 5-amino-N-cyclopropyl-N-(2-pyridylmethyl)pentanamide 5-amino-N-cyclopropyl-N-(2-pyrid…

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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) 0.11 5.38 -47.76 3 4 1 61 248.35 7 ↓
Lo Low (pH 4.5-6) 0.11 5.1 -81.67 4 4 2 62 249.358 7 ↓

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) 0.73 7.61 -11.15 0 5 0 60 276.336 8 ↓
Lo Low (pH 4.5-6) 0.73 8.26 -34.61 1 5 1 61 277.344 8 ↓

Analogs

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Popular Name: (4S)-4-amino-N-cyclopropyl-N-(2-pyridylmethyl)pentanamide (4S)-4-amino-N-cyclopropyl-N-(2-…

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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) 0.00 4.77 -52.43 3 4 1 61 248.35 6 ↓
Lo Low (pH 4.5-6) 0.00 5.42 -92.49 4 4 2 62 249.358 6 ↓

Analogs

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Popular Name: (4R)-4-amino-N-cyclopropyl-N-(2-pyridylmethyl)pentanamide (4R)-4-amino-N-cyclopropyl-N-(2-…

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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) 0.00 4.76 -52.47 3 4 1 61 248.35 6 ↓
Lo Low (pH 4.5-6) 0.00 5.41 -89.03 4 4 2 62 249.358 6 ↓

Analogs

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Popular Name: (2R)-N-cyclopropyl-N-[(1S)-1-(2-pyridyl)ethyl]-2-ureido-propanamide (2R)-N-cyclopropyl-N-[(1S)-1-(2-…

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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) 0.21 2.42 -9.83 3 6 0 88 276.34 5 ↓
Lo Low (pH 4.5-6) 0.21 2.53 -39.51 4 6 1 90 277.348 5 ↓

Analogs

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Popular Name: (2R)-N-cyclopropyl-N-[(1R)-1-(2-pyridyl)ethyl]-2-ureido-propanamide (2R)-N-cyclopropyl-N-[(1R)-1-(2-…

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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) 0.21 2.34 -10.99 3 6 0 88 276.34 5 ↓
Lo Low (pH 4.5-6) 0.21 2.45 -38.64 4 6 1 90 277.348 5 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-N-[(1S)-1-(2-pyridyl)ethyl]-2-ureido-propanamide (2S)-N-cyclopropyl-N-[(1S)-1-(2-…

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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) 0.21 2.36 -10.45 3 6 0 88 276.34 5 ↓
Lo Low (pH 4.5-6) 0.21 2.51 -38.84 4 6 1 90 277.348 5 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-N-[(1R)-1-(2-pyridyl)ethyl]-2-ureido-propanamide (2S)-N-cyclopropyl-N-[(1R)-1-(2-…

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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) 0.21 2.51 -10.04 3 6 0 88 276.34 5 ↓
Lo Low (pH 4.5-6) 0.21 2.13 -35.52 4 6 1 90 277.348 5 ↓

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) 0.45 3.97 -9.36 1 6 0 72 277.324 6 ↓
Lo Low (pH 4.5-6) 0.45 4.19 -39.55 2 6 1 73 278.332 6 ↓

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) 0.45 4.06 -9.56 1 6 0 72 277.324 6 ↓
Lo Low (pH 4.5-6) 0.45 4.06 -39.49 2 6 1 73 278.332 6 ↓

Parameters Provided:

ring.id = 16456
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 = 16456 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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