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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(cyclopropylamino)propan (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.40 3.55 -78.8 4 4 2 45 255.406 5 ↓
Mid Mid (pH 6-8) 0.40 1.99 -36.85 3 4 1 43 254.398 5 ↓
Mid Mid (pH 6-8) 0.40 3.98 -102.26 4 4 2 45 255.406 5 ↓

Analogs

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Popular Name: (2R)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(cyclopropylamino)propan (2R)-1-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 0.40 3.23 -79.84 4 4 2 45 255.406 5 ↓
Mid Mid (pH 6-8) 0.40 3.05 -101.5 4 4 2 45 255.406 5 ↓
Mid Mid (pH 6-8) 0.40 1.09 -36.95 3 4 1 43 254.398 5 ↓

Analogs

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Popular Name: N-[3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propyl]cyclopropanamine N-[3-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 1.32 6.72 -78.44 3 3 2 24 239.407 5 ↓
Hi High (pH 8-9.5) 1.32 5.16 -35.73 2 3 1 23 238.399 5 ↓
Lo Low (pH 4.5-6) 1.32 8.65 -185.72 4 3 3 25 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propyl]cyclopropanamine N-[3-[(9aS)-1,3,4,5,7,8,9,9a-oct…

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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) 1.32 6.38 -78.84 3 3 2 24 239.407 5 ↓
Hi High (pH 8-9.5) 1.32 4.21 -36.2 2 3 1 23 238.399 5 ↓
Lo Low (pH 4.5-6) 1.32 8.35 -189.14 4 3 3 25 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)butane (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.09 5.96 -33.99 2 4 1 43 263.409 5 ↓
Hi High (pH 8-9.5) 1.09 4.41 -4.89 1 4 0 42 262.401 5 ↓
Mid Mid (pH 6-8) 1.09 6.9 -93.13 3 4 2 48 264.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)butane (2S)-4-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 1.09 5.63 -33.16 2 4 1 43 263.409 5 ↓
Hi High (pH 8-9.5) 1.09 3.46 -4.52 1 4 0 42 262.401 5 ↓
Mid Mid (pH 6-8) 1.09 6.58 -93.73 3 4 2 48 264.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.53 5.77 -36 2 4 1 43 277.436 5 ↓
Hi High (pH 8-9.5) 1.53 4.2 -6.33 1 4 0 42 276.428 5 ↓
Mid Mid (pH 6-8) 1.53 6.93 -88.8 3 4 2 48 278.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.53 5.74 -33.65 2 4 1 43 277.436 5 ↓
Hi High (pH 8-9.5) 1.53 4.17 -4.86 1 4 0 42 276.428 5 ↓
Mid Mid (pH 6-8) 1.53 6.88 -88.15 3 4 2 48 278.444 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) 1.17 7.33 -84.57 3 5 2 51 297.443 7 ↓
Hi High (pH 8-9.5) 1.17 4.34 -4.48 1 5 0 45 295.427 7 ↓
Hi High (pH 8-9.5) 1.17 6.77 -44.54 2 5 1 46 296.435 7 ↓

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) 1.17 7.32 -80.97 3 5 2 51 297.443 7 ↓
Hi High (pH 8-9.5) 1.17 4.22 -5.69 1 5 0 45 295.427 7 ↓
Hi High (pH 8-9.5) 1.17 6.83 -37.95 2 5 1 46 296.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) -0.98 7.18 -59.13 3 5 1 64 296.435 6 ↓
Hi High (pH 8-9.5) -0.98 5.62 -31.32 2 5 0 63 295.427 6 ↓
Lo Low (pH 4.5-6) -0.98 9.12 -129.67 4 5 2 66 297.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) -0.98 7.24 -59.79 3 5 1 64 296.435 6 ↓
Hi High (pH 8-9.5) -0.98 5.67 -33.27 2 5 0 63 295.427 6 ↓
Lo Low (pH 4.5-6) -0.98 9.18 -131.53 4 5 2 66 297.443 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.48 3.79 -86.56 5 5 2 67 296.459 6 ↓
Hi High (pH 8-9.5) 0.48 1.02 -5.82 3 5 0 62 294.443 6 ↓
Hi High (pH 8-9.5) 0.48 2.99 -35.99 4 5 1 63 295.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.48 3.62 -86.21 5 5 2 67 296.459 6 ↓
Hi High (pH 8-9.5) 0.48 0.94 -6.26 3 5 0 62 294.443 6 ↓
Hi High (pH 8-9.5) 0.48 2.91 -36.48 4 5 1 63 295.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)butana (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.60 3.4 -85.49 5 5 2 67 282.432 6 ↓
Hi High (pH 8-9.5) 0.60 0.93 -6.25 3 5 0 62 280.416 6 ↓
Hi High (pH 8-9.5) 0.60 2.89 -41.52 4 5 1 63 281.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)butana (2S)-4-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) 0.60 3.08 -86.34 5 5 2 67 282.432 6 ↓
Hi High (pH 8-9.5) 0.60 1.9 -41.37 4 5 1 63 281.424 6 ↓
Hi High (pH 8-9.5) 0.60 -0.01 -6.31 3 5 0 62 280.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)butano (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) -0.91 7.33 -67.63 3 5 1 64 282.408 6 ↓
Hi High (pH 8-9.5) -0.91 5.71 -35.06 2 5 0 63 281.4 6 ↓
Lo Low (pH 4.5-6) -0.91 9.2 -155.73 4 5 2 66 283.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)butano (2S)-4-[(9aS)-1,3,4,5,7,8,9,9a-o…

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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) -0.91 7.01 -66.99 3 5 1 64 282.408 6 ↓
Hi High (pH 8-9.5) -0.91 4.78 -34.25 2 5 0 63 281.4 6 ↓
Lo Low (pH 4.5-6) -0.91 8.89 -155.5 4 5 2 66 283.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-pentyl N-[(2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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 9.95 -84.9 3 3 2 24 295.515 7 ↓
Hi High (pH 8-9.5) 3.10 8.37 -33.16 2 3 1 23 294.507 7 ↓
Lo Low (pH 4.5-6) 3.10 10.91 -197.45 4 3 3 25 296.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-pentyl N-[(2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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 9.68 -85.13 3 3 2 24 295.515 7 ↓
Hi High (pH 8-9.5) 3.10 8.11 -33.62 2 3 1 23 294.507 7 ↓
Lo Low (pH 4.5-6) 3.10 11 -194.93 4 3 3 25 296.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-ethyl-butyl]cyclop N-[2-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 2.87 10.02 -76.68 3 3 2 24 295.515 7 ↓
Hi High (pH 8-9.5) 2.87 8.47 -34.67 2 3 1 23 294.507 7 ↓
Lo Low (pH 4.5-6) 2.87 10.7 -180.5 4 3 3 25 296.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-butyl] N-[(2S)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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 9.19 -83.95 3 3 2 24 281.488 6 ↓
Hi High (pH 8-9.5) 2.54 7.6 -32.27 2 3 1 23 280.48 6 ↓
Lo Low (pH 4.5-6) 2.54 10.14 -195.02 4 3 3 25 282.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methyl-butyl] N-[(2R)-2-[[(9aR)-1,3,4,5,7,8,9,…

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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 8.92 -83.85 3 3 2 24 281.488 6 ↓
Hi High (pH 8-9.5) 2.54 7.34 -32.95 2 3 1 23 280.48 6 ↓
Lo Low (pH 4.5-6) 2.54 10.24 -191.56 4 3 3 25 282.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2,2-dimethyl-propyl]cyclopro N-[3-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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 8.49 -82.83 3 3 2 24 267.461 5 ↓
Hi High (pH 8-9.5) 2.20 6.9 -32.85 2 3 1 23 266.453 5 ↓
Lo Low (pH 4.5-6) 2.20 9.95 -180.94 4 3 3 25 268.469 5 ↓

Analogs

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Popular Name: N-[(3S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butyl]cyclopropanamine N-[(3S)-3-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.65 7.48 -84.78 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.65 5.91 -35.42 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.65 9 -192.43 4 3 3 25 254.442 5 ↓

Analogs

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Popular Name: N-[(3R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butyl]cyclopropanamine N-[(3R)-3-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.65 7.4 -82.86 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.65 5.84 -35.11 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.65 8.94 -192.96 4 3 3 25 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-propyl]cyclopr N-[(2S)-3-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.78 -82.05 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.79 6.22 -33.57 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.79 9.33 -192.86 4 3 3 25 254.442 5 ↓

Analogs

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Popular Name: N-[(2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-propyl]cyclopr N-[(2R)-3-[(9aR)-1,3,4,5,7,8,9,9…

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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 7.69 -77.47 3 3 2 24 253.434 5 ↓
Hi High (pH 8-9.5) 1.79 6.12 -35.49 2 3 1 23 252.426 5 ↓
Lo Low (pH 4.5-6) 1.79 9.33 -183.52 4 3 3 25 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2- (2S,4S)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.45 6.59 -81.08 4 4 2 45 297.487 6 ↓
Hi High (pH 8-9.5) 1.45 5.04 -30.47 3 4 1 43 296.479 6 ↓
Lo Low (pH 4.5-6) 1.45 6.58 -185.22 5 4 3 46 298.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2- (2S,4R)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.45 6.71 -82.14 4 4 2 45 297.487 6 ↓
Hi High (pH 8-9.5) 1.45 5.15 -29.8 3 4 1 43 296.479 6 ↓
Lo Low (pH 4.5-6) 1.45 6.35 -179.29 5 4 3 46 298.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2- (2R,4S)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.45 7.05 -79.28 4 4 2 45 297.487 6 ↓
Hi High (pH 8-9.5) 1.45 5.47 -30.89 3 4 1 43 296.479 6 ↓
Lo Low (pH 4.5-6) 1.45 7.09 -179.54 5 4 3 46 298.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2- (2R,4R)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.45 6.96 -83.84 4 4 2 45 297.487 6 ↓
Hi High (pH 8-9.5) 1.45 5.42 -25.9 3 4 1 43 296.479 6 ↓
Lo Low (pH 4.5-6) 1.45 6.56 -182.94 5 4 3 46 298.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.12 4.17 -74.34 4 4 2 45 283.46 6 ↓
Hi High (pH 8-9.5) 1.12 2.6 -31.45 3 4 1 43 282.452 6 ↓
Lo Low (pH 4.5-6) 1.12 6.09 -180.81 5 4 3 46 284.468 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-4-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.12 4.19 -74.24 4 4 2 45 283.46 6 ↓
Hi High (pH 8-9.5) 1.12 2.62 -31.61 3 4 1 43 282.452 6 ↓
Lo Low (pH 4.5-6) 1.12 6.12 -181.33 5 4 3 46 284.468 6 ↓

Parameters Provided:

ring.id = 312876
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 = 312876 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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