UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[N-(cyclopropylmethyl)-4-methyl-3-nitro-anilino]acetic 2-[N-(cyclopropylmethyl)-4-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) 1.58 9.87 -51.88 0 6 -1 89 263.273 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(4-methyl-3-nitro-anilino)acetic (2S)-2-cyclopropyl-2-(4-methyl-3…

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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) 1.44 7.69 -42.74 1 6 -1 98 249.246 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(4-methyl-3-nitro-anilino)acetic (2R)-2-cyclopropyl-2-(4-methyl-3…

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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) 1.44 7.66 -43.8 1 6 -1 98 249.246 5 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-4-methyl-benzene-1,3-diamine N1-(cyclopropylmethyl)-4-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) 2.52 4.32 -3.1 3 2 0 38 176.263 3 ↓
Lo Low (pH 4.5-6) 2.52 4.85 -33.64 4 2 1 43 177.271 3 ↓

Analogs

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Popular Name: N1-[(1S)-1-cyclopropylethyl]-4-methyl-benzene-1,3-diamine N1-[(1S)-1-cyclopropylethyl]-4-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) 3.52 4.81 -2.87 3 2 0 38 190.29 3 ↓
Lo Low (pH 4.5-6) 3.52 5.07 -32.07 4 2 1 43 191.298 3 ↓

Analogs

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Popular Name: N1-[(1R)-1-cyclopropylethyl]-4-methyl-benzene-1,3-diamine N1-[(1R)-1-cyclopropylethyl]-4-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) 3.52 4.83 -2.88 3 2 0 38 190.29 3 ↓
Lo Low (pH 4.5-6) 3.52 5.08 -32.04 4 2 1 43 191.298 3 ↓

Analogs

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Popular Name: N1-[(1S)-1-cyclopropylethyl]-N1,4-dimethyl-benzene-1,3-diamine N1-[(1S)-1-cyclopropylethyl]-N1,…

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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) 3.10 6.43 -3.3 2 2 0 29 204.317 3 ↓
Lo Low (pH 4.5-6) 3.10 6.86 -13.83 3 2 0 30 205.325 3 ↓

Analogs

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Popular Name: N1-[(1R)-1-cyclopropylethyl]-N1,4-dimethyl-benzene-1,3-diamine N1-[(1R)-1-cyclopropylethyl]-N1,…

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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) 3.10 6.41 -3.29 2 2 0 29 204.317 3 ↓
Lo Low (pH 4.5-6) 3.10 6.9 -15.44 3 2 0 30 205.325 3 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-4-methyl-N1-propyl-benzene-1,3-diamine N1-(cyclopropylmethyl)-4-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) 3.65 7.76 -2.97 2 2 0 29 218.344 5 ↓
Mid Mid (pH 6-8) 3.65 7.86 -16.16 3 2 0 30 219.352 5 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-N1,4-dimethyl-benzene-1,3-diamine N1-(cyclopropylmethyl)-N1,4-dime…

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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) 2.77 6 -3.37 2 2 0 29 190.29 3 ↓
Lo Low (pH 4.5-6) 2.77 6.51 -14.47 3 2 0 30 191.298 3 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-N1-isopropyl-4-methyl-benzene-1,3-diamine N1-(cyclopropylmethyl)-N1-isopro…

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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) 3.44 7.16 -3 2 2 0 29 218.344 4 ↓
Mid Mid (pH 6-8) 3.44 7.28 -13.5 3 2 0 30 219.352 4 ↓

Analogs

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Popular Name: N1-[(1S)-1-cyclopropylethyl]-N1-(2-methoxyethyl)-4-methyl-benzene-1,3-diamine N1-[(1S)-1-cyclopropylethyl]-N1-…

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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) 3.08 6.2 -3.64 2 3 0 38 248.37 6 ↓
Lo Low (pH 4.5-6) 3.08 6.81 -15.9 3 3 0 40 249.378 6 ↓

Analogs

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Popular Name: N1-[(1R)-1-cyclopropylethyl]-N1-(2-methoxyethyl)-4-methyl-benzene-1,3-diamine N1-[(1R)-1-cyclopropylethyl]-N1-…

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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) 3.08 6.17 -3.54 2 3 0 38 248.37 6 ↓
Lo Low (pH 4.5-6) 3.08 6.83 -17.88 3 3 0 40 249.378 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-N2-ethyl-N2-(m-tolyl)propane-1,2-diamine (2R)-2-cyclopropyl-N2-ethyl-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) 2.95 6.94 -41.78 3 2 1 31 233.379 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-N2-ethyl-N2-(m-tolyl)propane-1,2-diamine (2S)-2-cyclopropyl-N2-ethyl-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) 2.95 7.11 -42.46 3 2 1 31 233.379 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-N-(m-tolyl)ethane-1,2-diamine (1R)-1-cyclopropyl-N-ethyl-N-(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) 2.50 6.77 -45 3 2 1 31 219.352 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-N-(m-tolyl)ethane-1,2-diamine (1S)-1-cyclopropyl-N-ethyl-N-(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) 2.50 7.06 -40.74 3 2 1 31 219.352 5 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-3-nitroaniline N-(cyclopropylmethyl)-3-nitroani…

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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) 2.60 6.36 -6.29 1 4 0 58 192.218 4 ↓

Analogs

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Popular Name: 3-[[(1S)-1-cyclopropylethyl]amino]-N,N-diethyl-benzamide 3-[[(1S)-1-cyclopropylethyl]amin…

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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) 3.36 7.99 -9 1 3 0 32 260.381 6 ↓

Analogs

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Popular Name: 3-[[(1R)-1-cyclopropylethyl]amino]-N,N-diethyl-benzamide 3-[[(1R)-1-cyclopropylethyl]amin…

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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) 3.36 8.02 -8.96 1 3 0 32 260.381 6 ↓

Analogs

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Popular Name: 3-[[(1S)-1-cyclopropylethyl]amino]-N-methyl-benzamide 3-[[(1S)-1-cyclopropylethyl]amin…

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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) 2.83 4.48 -10.37 2 3 0 41 218.3 4 ↓

Analogs

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Popular Name: 3-[[(1R)-1-cyclopropylethyl]amino]-N-methyl-benzamide 3-[[(1R)-1-cyclopropylethyl]amin…

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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) 2.83 4.51 -10.35 2 3 0 41 218.3 4 ↓

Analogs

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Popular Name: 3-[[(1R)-1-cyclopropylethyl]amino]benzamide 3-[[(1R)-1-cyclopropylethyl]amin…

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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) 2.46 3 -10.45 3 3 0 55 204.273 4 ↓

Analogs

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Popular Name: 3-[[(1S)-1-cyclopropylethyl]amino]benzamide 3-[[(1S)-1-cyclopropylethyl]amin…

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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) 2.46 2.96 -10.44 3 3 0 55 204.273 4 ↓

Analogs

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Popular Name: 2-[4-[[(1R)-1-cyclopropylethyl]amino]phenoxy]acetonitrile 2-[4-[[(1R)-1-cyclopropylethyl]a…

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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) 3.50 6.27 -8.02 1 3 0 45 216.284 5 ↓

Analogs

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Popular Name: 2-[4-[[(1S)-1-cyclopropylethyl]amino]phenoxy]acetonitrile 2-[4-[[(1S)-1-cyclopropylethyl]a…

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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) 3.50 6.27 -8.03 1 3 0 45 216.284 5 ↓

Analogs

37787703
37787703
37787706
37787706
37787918
37787918
37787919
37787919
37787943
37787943

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Popular Name: 5-[[(1R)-1-cyclopropylethyl]amino]-2-methyl-benzenesulfonamide 5-[[(1R)-1-cyclopropylethyl]amin…

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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 2.02 -11.88 3 4 0 72 254.355 4 ↓

Analogs

37787703
37787703
37787706
37787706
37787918
37787918
37787919
37787919
37787943
37787943

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Popular Name: 5-[[(1S)-1-cyclopropylethyl]amino]-2-methyl-benzenesulfonamide 5-[[(1S)-1-cyclopropylethyl]amin…

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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 1.99 -11.89 3 4 0 72 254.355 4 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-4-nitro-benzene-1,2-diamine N1-(cyclopropylmethyl)-4-nitro-b…

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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) 2.04 4.54 -7.5 3 5 0 84 207.233 4 ↓

Analogs

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Popular Name: N1-[(1S)-1-cyclopropylethyl]-4-nitro-benzene-1,2-diamine N1-[(1S)-1-cyclopropylethyl]-4-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) 3.03 5.01 -7.27 3 5 0 84 221.26 4 ↓

Analogs

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Popular Name: N1-[(1R)-1-cyclopropylethyl]-4-nitro-benzene-1,2-diamine N1-[(1R)-1-cyclopropylethyl]-4-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) 3.03 5.13 -7.33 3 5 0 84 221.26 4 ↓

Analogs

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Popular Name: N1-[(1S)-1-cyclopropylethyl]-N1-methyl-4-nitro-benzene-1,2-diamine N1-[(1S)-1-cyclopropylethyl]-N1-…

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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 7.21 -4.76 2 5 0 75 235.287 4 ↓

Analogs

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Popular Name: N1-[(1R)-1-cyclopropylethyl]-N1-methyl-4-nitro-benzene-1,2-diamine N1-[(1R)-1-cyclopropylethyl]-N1-…

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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 7.21 -4.68 2 5 0 75 235.287 4 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-4-nitro-N1-propyl-benzene-1,2-diamine N1-(cyclopropylmethyl)-4-nitro-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) 3.16 8.61 -4.82 2 5 0 75 249.314 6 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-N1-methyl-4-nitro-benzene-1,2-diamine N1-(cyclopropylmethyl)-N1-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) 2.28 6.88 -5.07 2 5 0 75 221.26 4 ↓

Analogs

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Popular Name: N1-(cyclopropylmethyl)-N1-isopropyl-4-nitro-benzene-1,2-diamine N1-(cyclopropylmethyl)-N1-isopro…

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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) 2.95 8.16 -5.07 2 5 0 75 249.314 5 ↓

Analogs

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Popular Name: N1-[(1S)-1-cyclopropylethyl]-N1-(2-methoxyethyl)-4-nitro-benzene-1,2-diamine N1-[(1S)-1-cyclopropylethyl]-N1-…

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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) 2.59 7.13 -6.73 2 6 0 84 279.34 7 ↓

Analogs

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Popular Name: N1-[(1R)-1-cyclopropylethyl]-N1-(2-methoxyethyl)-4-nitro-benzene-1,2-diamine N1-[(1R)-1-cyclopropylethyl]-N1-…

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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) 2.59 7.91 -6.32 2 6 0 84 279.34 7 ↓

Analogs

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Popular Name: 2-[4-chloro-2-cyano-N-(cyclopropylmethyl)anilino]acetic 2-[4-chloro-2-cyano-N-(cycloprop…

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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) 1.60 9.78 -41.15 0 4 -1 67 263.704 5 ↓

Analogs

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Popular Name: 2-[2-carbamoyl-4-chloro-N-(cyclopropylmethyl)anilino]acetic 2-[2-carbamoyl-4-chloro-N-(cyclo…

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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) 0.67 6.71 -49.32 2 5 -1 86 281.719 6 ↓

Analogs

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Popular Name: 5-chloro-2-(cyclopropylmethylamino)benzonitrile 5-chloro-2-(cyclopropylmethylami…

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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) 3.03 6.58 -4.51 1 2 0 36 206.676 3 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-[(1S)-1-cyclopropylethyl]-N-methyl-aniline 2-(aminomethyl)-4-chloro-N-[(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) 3.03 6.79 -43.65 3 2 1 31 239.77 4 ↓
Hi High (pH 8-9.5) 3.03 6.36 -1.46 2 2 0 29 238.762 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-[(1R)-1-cyclopropylethyl]-N-methyl-aniline 2-(aminomethyl)-4-chloro-N-[(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) 3.03 7.03 -43.74 3 2 1 31 239.77 4 ↓
Hi High (pH 8-9.5) 3.03 6.6 -1.7 2 2 0 29 238.762 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-N-propyl-aniline 2-(aminomethyl)-4-chloro-N-(cycl…

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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) 3.58 8.11 -44.95 3 2 1 31 253.797 6 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-N-methyl-aniline 2-(aminomethyl)-4-chloro-N-(cycl…

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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 6.6 -44.63 3 2 1 31 225.743 4 ↓
Hi High (pH 8-9.5) 2.70 6.18 -1.74 2 2 0 29 224.735 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1S)-1-cyclopropylethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-cyclopropyle…

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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) 4.02 7.07 -4.32 1 2 0 36 220.703 3 ↓

Analogs

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Popular Name: 5-chloro-2-[[(1R)-1-cyclopropylethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-cyclopropyle…

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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) 4.02 7.18 -4.38 1 2 0 36 220.703 3 ↓

Analogs

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Popular Name: 5-chloro-2-(cyclopropylmethylamino)benzenecarbothioamide 5-chloro-2-(cyclopropylmethylami…

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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) 3.07 5.44 -10.18 3 2 0 38 240.759 4 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-N-isopropyl-aniline 2-(aminomethyl)-4-chloro-N-(cycl…

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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) 3.37 7.76 -45.6 3 2 1 31 253.797 5 ↓

Analogs

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Popular Name: 2-(aminomethyl)-4-chloro-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)aniline 2-(aminomethyl)-4-chloro-N-[(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) 3.02 6.76 -46.94 3 3 1 40 283.823 7 ↓

Parameters Provided:

ring.id = 5223
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 = 5223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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