UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N1-(5-isoquinolyl)-4-methyl-benzene-1,3-diamine N1-(5-isoquinolyl)-4-methyl-benz…

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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) 3.85 6.04 -6.52 3 3 0 51 249.317 2 ↓
Mid Mid (pH 6-8) 3.85 6.51 -34.59 4 3 1 52 250.325 2 ↓

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolyl)methanone [(3R)-3-(aminomethyl)pyrrolidin-…

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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) 1.03 4.85 -51.2 3 4 1 61 256.329 2 ↓

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-isoquinolyl)methanone [(3S)-3-(aminomethyl)pyrrolidin-…

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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) 1.03 4.85 -51.18 3 4 1 61 256.329 2 ↓

Analogs

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Popular Name: N5-ethyl-N5-(m-tolyl)isoquinoline-5,8-diamine N5-ethyl-N5-(m-tolyl)isoquinolin…

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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) 4.04 9.16 -34.18 3 3 1 43 278.379 3 ↓
Mid Mid (pH 6-8) 4.04 8.69 -6.6 2 3 0 42 277.371 3 ↓

Analogs

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Popular Name: N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-nitro-isoquinolin-5-amine N-[(4-methyl-1,2,4-triazol-3-yl)…

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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 7.3 -20.02 1 8 0 101 284.279 4 ↓

Analogs

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Popular Name: 6-chloro-3-(1-isoquinolylsulfanyl)-4-phenyl-quinolin-2-ol 6-chloro-3-(1-isoquinolylsulfany…

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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) 6.14 11.24 -18.86 1 3 0 46 414.917 3 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-isoquinolylsulfanyl)acetamide N-[(3R)-1,1-dioxothiolan-3-yl]-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) 1.40 3.47 -20.66 1 5 0 76 336.438 4 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-isoquinolylsulfanyl)acetamide N-[(3S)-1,1-dioxothiolan-3-yl]-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) 1.40 3.47 -19.8 1 5 0 76 336.438 4 ↓

Analogs

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Popular Name: N-(2-guanidinoethyl)isoquinoline-3-carboxamide N-(2-guanidinoethyl)isoquinoline…

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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) 0.56 2.71 -38.76 6 6 1 106 258.305 5 ↓

Analogs

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Popular Name: N-(3-guanidinopropyl)isoquinoline-3-carboxamide N-(3-guanidinopropyl)isoquinolin…

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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) 0.83 3.49 -38.58 6 6 1 106 272.332 6 ↓

Analogs

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Popular Name: N5-(3-methoxypropyl)-N5-methyl-isoquinoline-5,8-diamine N5-(3-methoxypropyl)-N5-methyl-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) 1.79 5.03 -31.55 3 4 1 53 246.334 5 ↓
Mid Mid (pH 6-8) 1.79 4.56 -7.08 2 4 0 51 245.326 5 ↓

Analogs

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Popular Name: 6-amino-N-(5-isoquinolyl)pyridine-3-sulfonamide 6-amino-N-(5-isoquinolyl)pyridin…

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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) 1.52 1.96 -44.69 2 6 -1 100 299.335 3 ↓
Mid Mid (pH 6-8) 1.52 2.91 -60.35 4 6 1 103 301.351 3 ↓
Mid Mid (pH 6-8) 1.52 2.45 -43.89 3 6 0 101 300.343 3 ↓

Analogs

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Popular Name: 2-amino-N-(5-isoquinolyl)pyridine-3-sulfonamide 2-amino-N-(5-isoquinolyl)pyridin…

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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) 1.30 2.37 -42.93 2 6 -1 100 299.335 3 ↓
Mid Mid (pH 6-8) 1.30 3.31 -61.81 4 6 1 103 301.351 3 ↓
Mid Mid (pH 6-8) 1.30 2.84 -44.21 3 6 0 101 300.343 3 ↓

Analogs

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Popular Name: 2-amino-N-(5-isoquinolyl)pyrimidine-5-sulfonamide 2-amino-N-(5-isoquinolyl)pyrimid…

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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 2.39 -39.97 2 7 -1 113 300.323 3 ↓
Mid Mid (pH 6-8) 0.79 2.86 -45.89 3 7 0 114 301.331 3 ↓

Analogs

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Popular Name: 2-amino-N-(5-isoquinolyl)pyridine-4-sulfonamide 2-amino-N-(5-isoquinolyl)pyridin…

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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) 1.30 2.46 -47.9 3 6 0 101 300.343 3 ↓
Mid Mid (pH 6-8) 1.30 2.93 -64.05 4 6 1 103 301.351 3 ↓

Analogs

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Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-8-nitro-isoquinolin-5-amine N-[(3-methylisoxazol-5-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) 2.11 6.02 -16.14 1 7 0 97 284.275 4 ↓

Analogs

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Popular Name: [1-[3-methoxypropyl(methyl)amino]-3-isoquinolyl]methanol [1-[3-methoxypropyl(methyl)amino…

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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) 2.33 5.41 -24.93 2 4 1 47 261.345 6 ↓
Mid Mid (pH 6-8) 2.33 5 -9.18 1 4 0 46 260.337 6 ↓

Analogs

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Popular Name: N-ethyl-2-[(8-nitro-5-isoquinolyl)amino]acetamide N-ethyl-2-[(8-nitro-5-isoquinoly…

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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) 1.75 3.74 -15.67 2 7 0 100 274.28 5 ↓

Analogs

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Popular Name: 2-[(8-nitro-5-isoquinolyl)amino]-N-propyl-acetamide 2-[(8-nitro-5-isoquinolyl)amino]…

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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) 2.26 4.5 -15.71 2 7 0 100 288.307 6 ↓

Analogs

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Popular Name: 3-(chloromethyl)-N-(3-methoxypropyl)-N-methyl-isoquinolin-1-amine 3-(chloromethyl)-N-(3-methoxypro…

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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) 3.56 8.74 -8.5 0 3 0 25 278.783 6 ↓
Mid Mid (pH 6-8) 3.56 9.15 -26.16 1 3 1 27 279.791 6 ↓

Analogs

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Popular Name: 1-amino-N-(3-methoxypropyl)-N-methyl-isoquinoline-3-carboxamide 1-amino-N-(3-methoxypropyl)-N-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) 1.81 5.57 -12.26 2 5 0 68 273.336 5 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-N-methyl-1-(methylamino)isoquinoline-3-carboxamide N-(3-methoxypropyl)-N-methyl-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) 2.18 6.69 -12.18 1 5 0 54 287.363 6 ↓

Analogs

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Popular Name: 1-hydrazino-N-(3-methoxypropyl)-N-methyl-isoquinoline-3-carboxamide 1-hydrazino-N-(3-methoxypropyl)-…

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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 5.41 -12.91 3 6 0 80 288.351 6 ↓

Analogs

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Popular Name: N-(3-methoxypropyl)-N-methyl-3-(methylaminomethyl)isoquinolin-1-amine N-(3-methoxypropyl)-N-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) 2.55 7.37 -38.46 2 4 1 42 274.388 7 ↓
Hi High (pH 8-9.5) 2.55 5.93 -7.4 1 4 0 37 273.38 7 ↓
Mid Mid (pH 6-8) 2.55 6.34 -23.54 2 4 1 39 274.388 7 ↓

Analogs

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Popular Name: 3-(ethylaminomethyl)-N-(3-methoxypropyl)-N-methyl-isoquinolin-1-amine 3-(ethylaminomethyl)-N-(3-methox…

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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) 2.92 8.23 -37.49 2 4 1 42 288.415 8 ↓
Hi High (pH 8-9.5) 2.92 6.86 -7.23 1 4 0 37 287.407 8 ↓
Mid Mid (pH 6-8) 2.92 7.27 -23.61 2 4 1 39 288.415 8 ↓

Analogs

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Popular Name: 3-(aminomethyl)-N-(3-methoxypropyl)-N-methyl-isoquinolin-1-amine 3-(aminomethyl)-N-(3-methoxyprop…

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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) 2.17 5.5 -43.28 3 4 1 53 260.361 6 ↓
Hi High (pH 8-9.5) 2.17 5.1 -7.52 2 4 0 51 259.353 6 ↓
Mid Mid (pH 6-8) 2.17 5.5 -23.6 3 4 1 53 260.361 6 ↓

Analogs

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Popular Name: 1-[3-methoxypropyl(methyl)amino]isoquinoline-3-carboxylic 1-[3-methoxypropyl(methyl)amino]…

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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) 2.56 8.47 -34.45 1 5 0 67 274.32 6 ↓
Hi High (pH 8-9.5) 2.56 8.08 -63.86 0 5 -1 65 273.312 6 ↓

Analogs

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Popular Name: N-ethyl-N-[(1S)-2-methoxy-1-methyl-ethyl]-3-(methylaminomethyl)isoquinolin-1-amine N-ethyl-N-[(1S)-2-methoxy-1-meth…

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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 8.18 -37.36 2 4 1 42 288.415 7 ↓
Hi High (pH 8-9.5) 2.98 6.74 -6.03 1 4 0 37 287.407 7 ↓
Mid Mid (pH 6-8) 2.98 7.15 -21.52 2 4 1 39 288.415 7 ↓

Analogs

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Popular Name: N-ethyl-N-[(1R)-2-methoxy-1-methyl-ethyl]-3-(methylaminomethyl)isoquinolin-1-amine N-ethyl-N-[(1R)-2-methoxy-1-meth…

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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 8.15 -37.94 2 4 1 42 288.415 7 ↓
Hi High (pH 8-9.5) 2.98 6.7 -5.98 1 4 0 37 287.407 7 ↓
Mid Mid (pH 6-8) 2.98 7.39 -20.28 2 4 1 39 288.415 7 ↓

Analogs

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Popular Name: N-(6-chloropyrimidin-4-yl)isoquinolin-5-amine N-(6-chloropyrimidin-4-yl)isoqui…

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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) 3.21 7.66 -7.83 1 4 0 51 256.696 2 ↓
Mid Mid (pH 6-8) 3.21 8.13 -39.18 2 4 1 52 257.704 2 ↓

Analogs

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Popular Name: N'-(5-isoquinolyl)-N-[(4-methoxyphenyl)methyl]oxamide N'-(5-isoquinolyl)-N-[(4-methoxy…

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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) 1.74 4.8 -9.72 2 6 0 80 335.363 5 ↓
Lo Low (pH 4.5-6) 1.74 5.27 -41.1 3 6 1 82 336.371 5 ↓

Analogs

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Popular Name: N2-(5-isoquinolyl)-3-methyl-pyridine-2,5-diamine N2-(5-isoquinolyl)-3-methyl-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) 3.12 6.09 -8.57 3 4 0 64 250.305 2 ↓
Mid Mid (pH 6-8) 3.12 5.55 -27.14 4 4 1 65 251.313 2 ↓
Lo Low (pH 4.5-6) 3.12 6.01 -78.4 5 4 2 66 252.321 2 ↓

Analogs

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Popular Name: 5-(5-isoquinolyloxymethyl)-N-[(1R,2S)-2-phenylcyclohexyl]isoxazole-3-carboxamide 5-(5-isoquinolyloxymethyl)-N-[(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) 5.28 11.14 -13.36 1 6 0 77 427.504 6 ↓
Lo Low (pH 4.5-6) 5.28 11.59 -43.03 2 6 1 79 428.512 6 ↓

Analogs

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Popular Name: 6,7-dimethoxy-1-methyl-isoquinoline-3-carboxylic 6,7-dimethoxy-1-methyl-isoquinol…

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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 5.31 -57.02 0 5 -1 71 246.242 3 ↓
Mid Mid (pH 6-8) 1.92 5.67 -34.56 1 5 0 73 247.25 3 ↓

Analogs

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Popular Name: N-(2-chloro-6-methyl-pyrimidin-4-yl)isoquinolin-5-amine N-(2-chloro-6-methyl-pyrimidin-4…

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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) 3.63 7.61 -9.5 1 4 0 51 270.723 2 ↓
Lo Low (pH 4.5-6) 3.63 8.08 -40.89 2 4 1 52 271.731 2 ↓

Analogs

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Popular Name: N5-(2-aminoethyl)isoquinoline-5,8-diamine N5-(2-aminoethyl)isoquinoline-5,…

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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) 0.10 0.46 -88.47 7 4 2 80 204.277 3 ↓
Hi High (pH 8-9.5) 0.10 -0.01 -51.45 6 4 1 79 203.269 3 ↓

Analogs

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Popular Name: N-(6-chloro-2-methyl-pyrimidin-4-yl)isoquinolin-5-amine N-(6-chloro-2-methyl-pyrimidin-4…

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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 7.56 -7.92 1 4 0 51 270.723 2 ↓
Lo Low (pH 4.5-6) 3.30 8.02 -39.51 2 4 1 52 271.731 2 ↓

Analogs

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Popular Name: N1-(5-isoquinolyl)-4-nitro-benzene-1,2-diamine N1-(5-isoquinolyl)-4-nitro-benze…

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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 6.26 -10.44 3 6 0 97 280.287 3 ↓
Mid Mid (pH 6-8) 3.36 6.73 -44.61 4 6 1 98 281.295 3 ↓

Analogs

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Popular Name: 1-(5-isoquinolyl)benzimidazol-5-amine 1-(5-isoquinolyl)benzimidazol-5-…

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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) 2.10 7.52 -11.34 2 4 0 57 260.3 1 ↓
Mid Mid (pH 6-8) 2.10 8 -33.27 3 4 1 58 261.308 1 ↓

Analogs

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Popular Name: 1-(5-isoquinolyl)-2-methyl-benzimidazol-5-amine 1-(5-isoquinolyl)-2-methyl-benzi…

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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) 2.19 7.63 -11.89 2 4 0 57 274.327 1 ↓
Mid Mid (pH 6-8) 2.19 8.07 -27.94 3 4 1 58 275.335 1 ↓

Analogs

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Popular Name: 5-(3-cyclopropylpyrazol-1-yl)isoquinolin-8-amine 5-(3-cyclopropylpyrazol-1-yl)iso…

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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) 1.96 6.44 -11.33 2 4 0 57 250.305 2 ↓
Mid Mid (pH 6-8) 1.96 6.9 -37.13 3 4 1 58 251.313 2 ↓

Analogs

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Popular Name: 1-(3-cyclopropylpyrazol-1-yl)isoquinoline-3-carboxylic 1-(3-cyclopropylpyrazol-1-yl)iso…

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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) 2.94 10.06 -56.08 0 5 -1 71 278.291 3 ↓

Analogs

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Popular Name: 5-(3-methylpyrazol-1-yl)isoquinolin-8-amine 5-(3-methylpyrazol-1-yl)isoquino…

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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) 1.59 4.94 -11.22 2 4 0 57 224.267 1 ↓
Mid Mid (pH 6-8) 1.59 5.41 -37.11 3 4 1 58 225.275 1 ↓
Lo Low (pH 4.5-6) 1.59 5.05 -80.74 4 4 2 59 226.283 1 ↓

Analogs

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Popular Name: 1-(3-methylpyrazol-1-yl)isoquinoline-3-carboxylic 1-(3-methylpyrazol-1-yl)isoquino…

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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) 2.57 8.58 -56.76 0 5 -1 71 252.253 2 ↓

Analogs

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Popular Name: 5-chloro-2-(5-isoquinolylamino)benzenecarbothioamide 5-chloro-2-(5-isoquinolylamino)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) 4.40 7.39 -11.99 3 3 0 51 313.813 3 ↓
Mid Mid (pH 6-8) 4.40 7.86 -33.82 4 3 1 52 314.821 3 ↓

Analogs

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Popular Name: 5-chloro-2-(5-isoquinolylamino)benzonitrile 5-chloro-2-(5-isoquinolylamino)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) 4.35 8.34 -8.37 1 3 0 49 279.73 2 ↓
Mid Mid (pH 6-8) 4.35 8.81 -37.22 2 3 1 50 280.738 2 ↓

Analogs

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Popular Name: 1-(piperazin-1-ylmethyl)isoquinoline 1-(piperazin-1-ylmethyl)isoquino…

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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 4.45 -87.42 3 3 2 34 229.327 2 ↓
Hi High (pH 8-9.5) 1.39 2.82 -5.9 1 3 0 28 227.311 2 ↓
Mid Mid (pH 6-8) 1.39 4.15 -40.56 2 3 1 33 228.319 2 ↓

Analogs

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Popular Name: 1-(2-hydroxyethylamino)isoquinoline-3-carboxylic 1-(2-hydroxyethylamino)isoquinol…

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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) 1.43 3.41 -33.8 3 5 0 87 232.239 4 ↓
Mid Mid (pH 6-8) 1.43 3.09 -61.21 2 5 -1 85 231.231 4 ↓

Analogs

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Popular Name: 1-(3-hydroxypropylamino)isoquinoline-3-carboxylic 1-(3-hydroxypropylamino)isoquino…

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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) 1.70 4.14 -34.11 3 5 0 87 246.266 5 ↓
Mid Mid (pH 6-8) 1.70 3.83 -59.08 2 5 -1 85 245.258 5 ↓

Analogs

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Popular Name: 5-isoquinolyl-(phenylBLAHyl)methanone 5-isoquinolyl-(phenylBLAHyl)meth…

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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) 3.54 11.73 -44.37 1 4 1 38 384.503 2 ↓
Hi High (pH 8-9.5) 3.54 10.71 -12.47 0 4 0 36 383.495 2 ↓
Lo Low (pH 4.5-6) 3.54 12.2 -81.97 2 4 2 39 385.511 2 ↓

Parameters Provided:

ring.id = 1588
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 = 1588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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