UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(isochroman-1-ylmethyl)-N-(2-methoxyphenyl)-oxamide N'-(isochroman-1-ylmethyl)-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) 1.79 -3 -8.97 2 6 0 76 340.379 5 ↓

Analogs

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Popular Name: N'-(isochroman-1-ylmethyl)-N-(2-methoxyphenyl)-oxamide N'-(isochroman-1-ylmethyl)-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) 1.79 -2.94 -9.02 2 6 0 76 340.379 5 ↓

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(1S)-isochroman-1-yl]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) 0.53 4.84 -59.32 3 4 1 57 261.345 2 ↓

Analogs

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Popular Name: [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R)-isochroman-1-yl]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) 0.53 5.09 -59.19 3 4 1 57 261.345 2 ↓

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1S)-isochroman-1-yl]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) 0.53 4.85 -58.97 3 4 1 57 261.345 2 ↓

Analogs

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Popular Name: [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R)-isochroman-1-yl]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) 0.53 5.09 -59.79 3 4 1 57 261.345 2 ↓

Analogs

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Popular Name: 2-amino-N-[[(1R)-isochroman-1-yl]methyl]pyridine-4-carboxamide 2-amino-N-[[(1R)-isochroman-1-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) 1.23 3.66 -12.75 3 5 0 77 283.331 3 ↓

Analogs

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Popular Name: 2-amino-N-[[(1S)-isochroman-1-yl]methyl]pyridine-4-carboxamide 2-amino-N-[[(1S)-isochroman-1-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) 1.23 3.6 -12.89 3 5 0 77 283.331 3 ↓

Analogs

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide N-[[(1R)-isochroman-1-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) 2.06 3.04 -14.33 1 6 0 77 369.446 6 ↓

Analogs

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Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide N-[[(1S)-isochroman-1-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) 2.06 2.99 -14.1 1 6 0 77 369.446 6 ↓

Analogs

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Popular Name: 4-[1-[[(1S)-isochroman-1-yl]methyl]imidazol-2-yl]-N-methyl-benzenesulfonamide 4-[1-[[(1S)-isochroman-1-yl]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) 2.74 6.94 -41.4 2 6 1 74 384.481 5 ↓
Mid Mid (pH 6-8) 2.74 6.32 -13.95 1 6 0 73 383.473 5 ↓

Analogs

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Popular Name: 4-[1-[[(1R)-isochroman-1-yl]methyl]imidazol-2-yl]-N-methyl-benzenesulfonamide 4-[1-[[(1R)-isochroman-1-yl]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) 2.74 6.93 -40.17 2 6 1 74 384.481 5 ↓
Mid Mid (pH 6-8) 2.74 6.79 -14.83 1 6 0 73 383.473 5 ↓

Analogs

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Popular Name: 1-[[(1S)-isochroman-1-yl]methyl]piperazine 1-[[(1S)-isochroman-1-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) 1.20 3.75 -40.12 2 3 1 29 233.335 2 ↓
Hi High (pH 8-9.5) 1.20 2.41 -4.09 1 3 0 24 232.327 2 ↓

Analogs

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Popular Name: 1-[[(1R)-isochroman-1-yl]methyl]piperazine 1-[[(1R)-isochroman-1-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) 1.20 3.89 -39.93 2 3 1 29 233.335 2 ↓
Hi High (pH 8-9.5) 1.20 2.55 -4.1 1 3 0 24 232.327 2 ↓

Analogs

11813401
11813401

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Popular Name: N-[1-[2-[[(1R)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]thiophene-3-carboxamide N-[1-[2-[[(1R)-isochroman-1-yl]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) 1.46 -3.2 -26.45 2 7 0 85 396.472 6 ↓

Analogs

11813400
11813400

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Popular Name: N-[1-[2-[[(1S)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]thiophene-3-carboxamide N-[1-[2-[[(1S)-isochroman-1-yl]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) 1.46 -3.26 -25.73 2 7 0 85 396.472 6 ↓

Analogs

39353400
39353400
39353401
39353401

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-2-[(2S)-2-(3-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamid N-[[(1R)-isochroman-1-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) 3.95 -2.13 -41.66 2 5 1 52 435.569 5 ↓

Analogs

11815344
11815344
20271657
20271657
20271659
20271659

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Popular Name: 5-(azepane-1-carbonyl)-1-isobutyl-N-[[(1R)-isochroman-1-yl]methyl]-4-oxo-pyridine-3-carboxamide 5-(azepane-1-carbonyl)-1-isobuty…

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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 -0.14 -42.66 1 7 0 81 465.594 6 ↓

Analogs

20271657
20271657
20271659
20271659
11815343
11815343

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Popular Name: 5-(azepane-1-carbonyl)-1-isobutyl-N-[[(1S)-isochroman-1-yl]methyl]-4-oxo-pyridine-3-carboxamide 5-(azepane-1-carbonyl)-1-isobuty…

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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 -0.39 -43.25 1 7 0 81 465.594 6 ↓

Analogs

11816154
11816154
11816157
11816157
11816160
11816160

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Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1R)-isochroman-1-yl]methyl]propa 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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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) 2.54 -2.82 -20.41 2 7 0 86 452.551 9 ↓

Analogs

11816157
11816157
11816160
11816160
11816152
11816152

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Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1R)-isochroman-1-yl]methyl]propa 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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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) 2.54 -2.32 -18.49 2 7 0 86 452.551 9 ↓

Analogs

11816160
11816160
11816152
11816152
11816154
11816154

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Popular Name: 3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1S)-isochroman-1-yl]methyl]propa 3-[(2S)-2-[(3,4-dimethoxyphenyl)…

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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) 2.54 -2.88 -21.01 2 7 0 86 452.551 9 ↓

Analogs

11816152
11816152
11816154
11816154

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Popular Name: 3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[[(1S)-isochroman-1-yl]methyl]propa 3-[(2R)-2-[(3,4-dimethoxyphenyl)…

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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) 2.54 -2.44 -18.21 2 7 0 86 452.551 9 ↓

Analogs

11816480
11816480

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Popular Name: 5-[(benzyl-methyl-amino)methyl]-N-[[(1S)-isochroman-1-yl]methyl]isoxazole-3-carboxamide 5-[(benzyl-methyl-amino)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) 2.85 -0.2 -50.49 2 6 1 69 392.479 7 ↓

Analogs

11816479
11816479

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Popular Name: 5-[(benzyl-methyl-amino)methyl]-N-[[(1R)-isochroman-1-yl]methyl]isoxazole-3-carboxamide 5-[(benzyl-methyl-amino)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) 2.85 -0.14 -50.61 2 6 1 69 392.479 7 ↓

Analogs

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Popular Name: (1R)-N-[(1R)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1R)-N-[(1R)-1-[6-hydroxy-2-(2-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) 2.63 6.75 -17.87 2 7 0 97 404.47 5 ↓
Hi High (pH 8-9.5) 3.09 5.91 -51.88 1 7 -1 100 403.462 5 ↓

Analogs

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Popular Name: (1R)-N-[(1S)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1R)-N-[(1S)-1-[6-hydroxy-2-(2-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) 2.63 6.75 -18.3 2 7 0 97 404.47 5 ↓
Hi High (pH 8-9.5) 3.09 5.91 -52.23 1 7 -1 100 403.462 5 ↓

Analogs

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Popular Name: (1S)-N-[(1R)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1S)-N-[(1R)-1-[6-hydroxy-2-(2-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) 2.63 5.73 -18.43 2 7 0 97 404.47 5 ↓
Hi High (pH 8-9.5) 3.09 4.89 -53.7 1 7 -1 100 403.462 5 ↓

Analogs

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Popular Name: (1S)-N-[(1S)-1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]-2-methyl-propyl]isochroman-1-carboxamide (1S)-N-[(1S)-1-[6-hydroxy-2-(2-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) 2.63 7.77 -21.15 2 7 0 97 404.47 5 ↓
Hi High (pH 8-9.5) 3.09 6.93 -54.19 1 7 -1 100 403.462 5 ↓

Analogs

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Popular Name: (3S)-1-isobutyl-N-[[(1R)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-1-isobutyl-N-[[(1R)-isochro…

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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) 2.20 9.13 -14.05 0 5 0 50 344.455 5 ↓

Analogs

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Popular Name: (3R)-1-isobutyl-N-[[(1R)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-1-isobutyl-N-[[(1R)-isochro…

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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) 2.20 9.5 -14.68 0 5 0 50 344.455 5 ↓

Analogs

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Popular Name: (3S)-1-isobutyl-N-[[(1S)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3S)-1-isobutyl-N-[[(1S)-isochro…

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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) 2.20 8.58 -11.87 0 5 0 50 344.455 5 ↓

Analogs

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Popular Name: (3R)-1-isobutyl-N-[[(1S)-isochroman-1-yl]methyl]-N-methyl-5-oxo-pyrrolidine-3-carboxamide (3R)-1-isobutyl-N-[[(1S)-isochro…

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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) 2.20 8.59 -11.35 0 5 0 50 344.455 5 ↓

Analogs

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-5-isopropyl-N-methyl-[1,2,4]triazolo[5,1-b]pyrimidine-7-carboxamide N-[[(1R)-isochroman-1-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) 2.58 11.83 -15.65 0 7 0 73 365.437 4 ↓

Analogs

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Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-5-isopropyl-N-methyl-[1,2,4]triazolo[5,1-b]pyrimidine-7-carboxamide N-[[(1S)-isochroman-1-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) 2.58 11.28 -19.96 0 7 0 73 365.437 4 ↓

Analogs

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-2-(4-isopropyltriazol-1-yl)-N-methyl-acetamide N-[[(1R)-isochroman-1-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) 2.04 7.56 -19.56 0 6 0 60 328.416 5 ↓

Analogs

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Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-2-(4-isopropyltriazol-1-yl)-N-methyl-acetamide N-[[(1S)-isochroman-1-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) 2.04 7.96 -23.1 0 6 0 60 328.416 5 ↓

Analogs

11843495
11843495

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Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-N',N'-dimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-[[(1S)-isochroman-1-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) 2.25 -2.83 -9.37 1 8 0 89 326.36 4 ↓

Analogs

11843494
11843494

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-N',N'-dimethyl-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-[[(1R)-isochroman-1-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) 2.25 -2.77 -9.14 1 8 0 89 326.36 4 ↓

Analogs

11982287
11982287

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Popular Name: N-cyclopentyl-4-[4-[[(1R)-isochroman-1-yl]methylamino]-1-piperidyl]benzamide N-cyclopentyl-4-[4-[[(1R)-isochr…

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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) 4.37 -4.82 -52.38 3 5 1 58 434.604 6 ↓

Analogs

11982282
11982282

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Popular Name: N-cyclopentyl-4-[4-[[(1S)-isochroman-1-yl]methylamino]-1-piperidyl]benzamide N-cyclopentyl-4-[4-[[(1S)-isochr…

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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) 4.37 -4.86 -52.67 3 5 1 58 434.604 6 ↓

Analogs

12005533
12005533

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Popular Name: N-[[(1R)-isochroman-1-yl]methyl]-2-[[3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]ace N-[[(1R)-isochroman-1-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) 2.69 -2.69 -16.58 1 8 0 94 432.509 6 ↓

Analogs

12005528
12005528

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Popular Name: N-[[(1S)-isochroman-1-yl]methyl]-2-[[3-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyridazin-6-yl]sulfanyl]ace N-[[(1S)-isochroman-1-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) 2.69 -2.76 -16.65 1 8 0 94 432.509 6 ↓

Analogs

12038706
12038706

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Popular Name: N-[1-[2-[[(1R)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]pyridine-2-carboxamide N-[1-[2-[[(1R)-isochroman-1-yl]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) 0.70 -3.52 -24.05 2 8 0 98 391.431 6 ↓

Analogs

12038701
12038701

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Popular Name: N-[1-[2-[[(1S)-isochroman-1-yl]methylamino]-2-oxo-ethyl]pyrazol-4-yl]pyridine-2-carboxamide N-[1-[2-[[(1S)-isochroman-1-yl]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) 0.70 -3.58 -23.5 2 8 0 98 391.431 6 ↓

Analogs

12040133
12040133
12040135
12040135
12040138
12040138

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Popular Name: (5S)-2-(furan-2-carbonylamino)-N-[[(1R)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5S)-2-(furan-2-carbonylamino)-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) 2.49 -3.77 -15.94 2 8 0 111 451.504 5 ↓

Analogs

12040135
12040135
12040138
12040138
12040130
12040130

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Popular Name: (5R)-2-(furan-2-carbonylamino)-N-[[(1R)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5R)-2-(furan-2-carbonylamino)-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) 2.49 -3.77 -15.75 2 8 0 111 451.504 5 ↓

Analogs

12040138
12040138
12040130
12040130
12040133
12040133

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Popular Name: (5S)-2-(furan-2-carbonylamino)-N-[[(1S)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5S)-2-(furan-2-carbonylamino)-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) 2.49 -3.84 -15.79 2 8 0 111 451.504 5 ↓

Analogs

12040130
12040130
12040133
12040133
12040135
12040135

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Popular Name: (5R)-2-(furan-2-carbonylamino)-N-[[(1S)-isochroman-1-yl]methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazo (5R)-2-(furan-2-carbonylamino)-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) 2.49 -3.83 -15.98 2 8 0 111 451.504 5 ↓

Analogs

12041511
12041511

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Popular Name: N'-allyl-N-[[(1R)-isochroman-1-yl]methyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-pyridine-3,5-dicarboxam N'-allyl-N-[[(1R)-isochroman-1-y…

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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) 2.00 -0.27 -45.38 2 8 0 103 461.518 8 ↓

Parameters Provided:

ring.id = 3520
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 = 3520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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