UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39174831
39174831
39174832
39174832
35765573
35765573
35765574
35765574

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1R)-1-(1,3-benzodioxol-5-yl)-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) 2.02 5.01 -136.7 4 4 2 51 264.369 4 ↓
Hi High (pH 8-9.5) 2.02 4.53 -34.32 3 4 1 49 263.361 4 ↓
Mid Mid (pH 6-8) 2.02 2.68 -50.49 3 4 1 49 263.361 4 ↓

Analogs

39174831
39174831
39174832
39174832
35765573
35765573
35765574
35765574

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1S)-1-(1,3-benzodioxol-5-yl)-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) 2.02 5.21 -135.95 4 4 2 51 264.369 4 ↓
Hi High (pH 8-9.5) 2.02 4.83 -36.34 3 4 1 49 263.361 4 ↓
Mid Mid (pH 6-8) 2.02 3.43 -47.62 3 4 1 49 263.361 4 ↓

Analogs

40672656
40672656
49068354
49068354
49068356
49068356
22772774
22772774
35765576
35765576

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Popular Name: (1R)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1R)-1-(7-bromo-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) 2.76 5.62 -138.13 4 4 2 51 343.265 4 ↓
Mid Mid (pH 6-8) 2.76 3.31 -51.71 3 4 1 49 342.257 4 ↓

Analogs

40672656
40672656
49068354
49068354
49068356
49068356
22772774
22772774
35765576
35765576

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1S)-1-(7-bromo-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) 2.76 5.83 -137.98 4 4 2 51 343.265 4 ↓
Mid Mid (pH 6-8) 2.76 4.06 -51.42 3 4 1 49 342.257 4 ↓

Analogs

32070449
32070449
32050762
32050762
32070496
32070496
32087782
32087782
35765579
35765579

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Popular Name: (1R)-1-(7-chloro-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1R)-1-(7-chloro-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) 2.63 5.51 -138.49 4 4 2 51 298.814 4 ↓
Mid Mid (pH 6-8) 2.63 3.21 -51.85 3 4 1 49 297.806 4 ↓

Analogs

32070449
32070449
32050762
32050762
32070496
32070496
32087782
32087782
35765579
35765579

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(7-chloro-1,3-benzodioxol-5-yl)-N-cyclopentyl-N-methyl-ethane-1,2-diamine (1S)-1-(7-chloro-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) 2.63 5.71 -138.36 4 4 2 51 298.814 4 ↓
Mid Mid (pH 6-8) 2.63 3.96 -51.56 3 4 1 49 297.806 4 ↓

Analogs

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Popular Name: 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopentyl-amino]acetic 2-[(7-chloro-1,3-benzodioxol-5-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) 1.97 8.25 -33.02 1 5 0 63 311.765 5 ↓

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)propan-1-ol (2S)-2-(1,3-benzodioxol-5-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) 2.78 3.43 -39.54 3 4 1 55 264.345 4 ↓

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)propan-1-ol (2R)-2-(1,3-benzodioxol-5-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) 2.78 3.73 -39.22 3 4 1 55 264.345 4 ↓

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)ethanol (2S)-2-(1,3-benzodioxol-5-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) 2.34 3.36 -41.4 3 4 1 55 250.318 4 ↓

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)ethanol (2R)-2-(1,3-benzodioxol-5-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) 2.34 3.27 -41.36 3 4 1 55 250.318 4 ↓

Analogs

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Popular Name: (2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopentylamino)ethanol (2S)-2-(7-chloro-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) 2.94 3.88 -42.99 3 4 1 55 284.763 4 ↓

Analogs

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Popular Name: (2R)-2-(7-chloro-1,3-benzodioxol-5-yl)-2-(cyclopentylamino)ethanol (2R)-2-(7-chloro-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) 2.94 3.79 -42.95 3 4 1 55 284.763 4 ↓

Analogs

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Popular Name: (2S)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-(cyclopentylamino)ethanol (2S)-2-(7-bromo-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) 3.07 3.99 -42.73 3 4 1 55 329.214 4 ↓

Analogs

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Popular Name: (2R)-2-(7-bromo-1,3-benzodioxol-5-yl)-2-(cyclopentylamino)ethanol (2R)-2-(7-bromo-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) 3.07 3.89 -42.72 3 4 1 55 329.214 4 ↓

Parameters Provided:

ring.id = 139740
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 = 139740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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