UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(5-morpholino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5 2-[(5-morpholino-4-phenyl-1,2,4-…

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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) 4.08 12.69 -18.9 1 9 0 91 493.589 6 ↓

Analogs

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Popular Name: 3-(benzenesulfonylmethyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-furan-2-carboxamide 3-(benzenesulfonylmethyl)-N-spir…

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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) 3.84 7.48 -20.49 1 7 0 95 439.489 5 ↓

Analogs

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Popular Name: (2S)-2-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-propanamide (2S)-2-methoxy-N-spiro[1,3-benzo…

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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) 2.82 5.6 -16.2 1 5 0 57 277.32 3 ↓

Analogs

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Popular Name: (2R)-2-methoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-propanamide (2R)-2-methoxy-N-spiro[1,3-benzo…

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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) 2.82 5.63 -16.16 1 5 0 57 277.32 3 ↓

Analogs

39304241
39304241
39304239
39304239
39304216
39304216
39304213
39304213
39307728
39307728

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Popular Name: 2-[butyl(methyl)amino]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-[butyl(methyl)amino]-N-spiro[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) 4.31 8.55 -46.48 2 5 1 52 319.425 6 ↓
Hi High (pH 8-9.5) 4.13 7.69 -33.97 1 5 0 58 318.417 6 ↓

Analogs

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Popular Name: 2-[4-(2-pyridyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-[4-(2-pyridyl)piperazin-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) 3.56 7.87 -37.71 2 7 1 68 395.483 4 ↓
Mid Mid (pH 6-8) 3.56 7.56 -15.45 1 7 0 67 394.475 4 ↓
Lo Low (pH 4.5-6) 3.56 10.04 -102.83 3 7 2 69 396.491 4 ↓

Analogs

25407334
25407334

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Popular Name: (2S)-2-acetamido-2-cyclopentyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide (2S)-2-acetamido-2-cyclopentyl-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) 3.39 7.12 -17.72 2 6 0 77 358.438 4 ↓

Analogs

25407334
25407334

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Popular Name: (2R)-2-acetamido-2-cyclopentyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide (2R)-2-acetamido-2-cyclopentyl-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) 3.39 6.79 -9.73 2 6 0 77 358.438 4 ↓

Analogs

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Popular Name: 2-methyl-N-[(1S)-2-methyl-1-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)propyl]benzamid 2-methyl-N-[(1S)-2-methyl-1-(spi…

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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) 4.80 9.41 -9.58 2 6 0 77 408.498 5 ↓

Analogs

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Popular Name: 3,5-dimethoxy-N-[(1S)-2-methyl-1-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoyl)propyl]ben 3,5-dimethoxy-N-[(1S)-2-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) 4.45 7.35 -11.94 2 8 0 95 454.523 7 ↓

Analogs

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Popular Name: 2-benzamido-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 2-benzamido-N-spiro[1,3-benzodio…

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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) 5.03 10.34 -18.86 2 6 0 77 414.461 4 ↓

Analogs

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Popular Name: 2-(3-nitrophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-(3-nitrophenoxy)-N-spiro[1,3-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) 4.09 9.11 -25.77 1 8 0 103 370.361 5 ↓

Analogs

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Popular Name: N-[(1R)-3-oxo-1-phenyl-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide N-[(1R)-3-oxo-1-phenyl-3-(spiro[…

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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) 4.25 11.47 -23.03 2 6 0 77 442.515 6 ↓

Analogs

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Popular Name: N-[(1S)-3-oxo-1-phenyl-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]benzamide N-[(1S)-3-oxo-1-phenyl-3-(spiro[…

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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) 4.25 11.45 -23.03 2 6 0 77 442.515 6 ↓

Analogs

45620423
45620423

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Popular Name: 2-[[4-ethyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-y 2-[[4-ethyl-5-(m-tolyl)-1,2,4-tr…

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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) 5.46 12.26 -18.15 1 7 0 78 450.564 6 ↓

Analogs

13089658
13089658

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Popular Name: 3-(4-fluorophenyl)-2-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl]sulfanyl-im 3-(4-fluorophenyl)-2-[2-oxo-2-(s…

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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) 4.33 10.55 -54.67 1 8 -1 106 468.486 6 ↓

Analogs

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Popular Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl- 2-(6-chloro-3,4-dihydro-2H-1,5-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) 4.86 8.99 -22.69 1 6 0 66 415.873 3 ↓

Analogs

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Popular Name: N-[(1S)-2-(2-fluorophenyl)-1-methyl-ethyl]-N'-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-oxamide N-[(1S)-2-(2-fluorophenyl)-1-met…

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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) 3.83 8.17 -10.98 2 6 0 77 398.434 5 ↓
Hi High (pH 8-9.5) 4.02 7.36 -47.4 1 6 -1 83 397.426 5 ↓

Analogs

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Popular Name: N-[(1R)-2-(2-fluorophenyl)-1-methyl-ethyl]-N'-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-oxamide N-[(1R)-2-(2-fluorophenyl)-1-met…

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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) 3.83 8.38 -11.73 2 6 0 77 398.434 5 ↓
Hi High (pH 8-9.5) 4.02 7.56 -50.58 1 6 -1 83 397.426 5 ↓

Analogs

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Popular Name: N-(5-methoxypentyl)-N'-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-oxamide N-(5-methoxypentyl)-N'-spiro[1,3…

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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) 2.61 4.68 -10.83 2 7 0 86 362.426 8 ↓
Hi High (pH 8-9.5) 2.80 3.85 -45.96 1 7 -1 92 361.418 8 ↓

Analogs

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Popular Name: 2-oxo-2-(4-pyrrol-1-yl-1-piperidyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-oxo-2-(4-pyrrol-1-yl-1-piperid…

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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 8.82 -10.43 1 7 0 73 395.459 3 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 3.34 4.64 -16.03 1 6 0 54 381.423 5 ↓
Lo Low (pH 4.5-6) 3.34 6.77 -43.84 2 6 1 55 382.431 5 ↓
Lo Low (pH 4.5-6) 3.34 6.83 -48.64 2 6 1 55 382.431 5 ↓

Analogs

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Popular Name: 4-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrrole-2-carboxamide 4-bromo-N-spiro[1,3-benzodioxole…

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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) 4.08 6.37 -15.27 2 5 0 63 363.211 2 ↓

Analogs

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Popular Name: 1-[2-(8-quinolyl)ethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-urea 1-[2-(8-quinolyl)ethyl]-3-spiro[…

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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) 4.57 8.6 -18.58 2 6 0 72 389.455 4 ↓
Lo Low (pH 4.5-6) 4.57 8.96 -43.04 3 6 1 74 390.463 4 ↓

Analogs

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Popular Name: 4-(cyclopropanecarbonyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-piperazine-1-carboxamide 4-(cyclopropanecarbonyl)-N-spiro…

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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) 3.13 8.15 -13.65 1 7 0 71 371.437 2 ↓

Analogs

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Popular Name: 1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]- 1-[2-[(2S,6R)-2,6-dimethylmorpho…

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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) 2.78 3.4 -24.31 2 9 0 106 439.534 5 ↓

Analogs

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Popular Name: 1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]- 1-[2-[(2S,6S)-2,6-dimethylmorpho…

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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) 2.78 3.36 -24.11 2 9 0 106 439.534 5 ↓

Analogs

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Popular Name: 1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]- 1-[2-[(2R,6R)-2,6-dimethylmorpho…

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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) 2.78 3.36 -24.15 2 9 0 106 439.534 5 ↓

Analogs

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Popular Name: 1-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-urea 1-[[(3R)-1-isopropylpyrrolidin-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) 4.01 7.91 -45.11 3 6 1 64 360.478 4 ↓

Analogs

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Popular Name: 1-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-urea 1-[[(3S)-1-isopropylpyrrolidin-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) 4.01 7.86 -45.55 3 6 1 64 360.478 4 ↓

Analogs

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Popular Name: 3-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-ethoxy-N-spiro[1,3-benzodioxol…

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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) 4.60 8.17 -16.5 1 5 0 57 339.391 4 ↓

Analogs

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Popular Name: (3S)-1-(2-methoxy-5-methyl-phenyl)-5-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-pyrrolidin (3S)-1-(2-methoxy-5-methyl-pheny…

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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) 4.00 9.28 -20.15 1 7 0 77 422.481 4 ↓

Analogs

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Popular Name: (3R)-1-(2-methoxy-5-methyl-phenyl)-5-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-pyrrolidin (3R)-1-(2-methoxy-5-methyl-pheny…

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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) 4.00 9.19 -17.22 1 7 0 77 422.481 4 ↓

Analogs

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Popular Name: 3-chloro-4,5-dimethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-chloro-4,5-dimethoxy-N-spiro[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) 4.64 7.72 -13.18 1 6 0 66 389.835 4 ↓

Analogs

14228035
14228035

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Popular Name: (2R)-2-[[2-(1-naphthyl)acetyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-propanamide (2R)-2-[[2-(1-naphthyl)acetyl]am…

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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) 4.88 10.06 -16.78 2 6 0 77 430.504 5 ↓

Analogs

14228032
14228032

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Popular Name: (2S)-2-[[2-(1-naphthyl)acetyl]amino]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-propanamide (2S)-2-[[2-(1-naphthyl)acetyl]am…

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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) 4.88 10.08 -13.89 2 6 0 77 430.504 5 ↓

Analogs

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Popular Name: 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4,5-dihydro-1H-pyridazine-3-carboxamide 6-oxo-N-spiro[1,3-benzodioxole-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) 1.90 3.54 -11.95 2 7 0 89 315.329 2 ↓

Analogs

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Popular Name: 5-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2,3-dihydrothiazolo[3,2-a]pyrimidine-6-carbox 5-oxo-N-spiro[1,3-benzodioxole-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) 2.54 6.83 -13.83 1 7 0 82 371.418 2 ↓

Analogs

25056961
25056961

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Popular Name: 4-[(2-oxopyrrolidin-1-yl)methyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-[(2-oxopyrrolidin-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) 3.72 9.68 -22.4 1 6 0 68 392.455 4 ↓

Analogs

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Popular Name: 2-(2-oxopyrrolidin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-(2-oxopyrrolidin-1-yl)-N-spiro…

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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 6.23 -19.65 1 6 0 68 316.357 3 ↓

Analogs

25407343
25407343
41589917
41589917
9909879
9909879

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Popular Name: 4-isopropoxy-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl]benzamide 4-isopropoxy-N-[2-oxo-2-(spiro[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) 4.46 7.29 -14.51 2 7 0 86 410.47 6 ↓

Analogs

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Popular Name: 3-(4,4-dimethyl-2,5-dioxo-imidazolidin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-propan 3-(4,4-dimethyl-2,5-dioxo-imidaz…

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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) 2.42 4.92 -17.55 2 8 0 97 373.409 4 ↓

Analogs

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Popular Name: 4-[(2-amino-2-oxo-ethyl)sulfamoyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 4-[(2-amino-2-oxo-ethyl)sulfamoy…

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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) 1.99 1.1 -25.8 4 9 0 137 431.47 6 ↓

Analogs

25056961
25056961

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Popular Name: 3-[(2-oxopyrrolidin-1-yl)methyl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-benzamide 3-[(2-oxopyrrolidin-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) 3.69 9.68 -16.89 1 6 0 68 392.455 4 ↓

Analogs

14237565
14237565
14237568
14237568
14237570
14237570

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Popular Name: (2R,3R)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-ureido-pentanamide (2R,3R)-3-methyl-N-spiro[1,3-ben…

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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) 3.15 4.73 -23.37 4 7 0 103 347.415 5 ↓

Analogs

14237568
14237568
14237570
14237570
14237562
14237562

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Popular Name: (2R,3S)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-ureido-pentanamide (2R,3S)-3-methyl-N-spiro[1,3-ben…

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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) 3.15 3.09 -13.01 4 7 0 103 347.415 5 ↓

Analogs

14237570
14237570
14237562
14237562
14237565
14237565

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Popular Name: (2S,3R)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-ureido-pentanamide (2S,3R)-3-methyl-N-spiro[1,3-ben…

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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) 3.15 3.22 -9.95 4 7 0 103 347.415 5 ↓

Analogs

14237562
14237562
14237565
14237565

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-ureido-pentanamide (2S,3S)-3-methyl-N-spiro[1,3-ben…

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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) 3.15 4.79 -23.14 4 7 0 103 347.415 5 ↓

Analogs

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Popular Name: 2-(4-oxocinnolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-acetamide 2-(4-oxocinnolin-1-yl)-N-spiro[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) 2.57 7.87 -24.78 1 7 0 82 377.4 3 ↓

Analogs

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Popular Name: 5-isopropyl-3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-isoxazole-4-carboxamide 5-isopropyl-3-methyl-N-spiro[1,3…

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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) 4.10 8.1 -12.24 1 6 0 74 342.395 3 ↓

Parameters Provided:

ring.id = 10180
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 = 10180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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