UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E)-2-[6-[(2S)-2-(hydroxymethyl)morpholin-4-yl]benzo[c][1]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[(2S)-2-(hydroxymethyl…

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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) 3.05 7.3 -12.52 1 5 0 69 345.402 2 ↓
Lo Low (pH 4.5-6) -1.00 7.48 -33.12 2 5 1 72 346.41 1 ↓

Analogs

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Popular Name: (2E)-2-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzo[c][1]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[(2R)-2-(hydroxymethyl…

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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) 3.05 7.31 -12.13 1 5 0 69 345.402 2 ↓
Lo Low (pH 4.5-6) -1.00 7.5 -33.78 2 5 1 72 346.41 1 ↓

Analogs

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Popular Name: (2E)-2-(6-piperazin-1-ylbenzo[c][1]benzazepin-11-ylidene)acetonitrile (2E)-2-(6-piperazin-1-ylbenzo[c]…

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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) 3.14 9.71 -48.2 2 4 1 57 315.4 1 ↓
Mid Mid (pH 6-8) 3.14 8.41 -8.75 1 4 0 52 314.392 1 ↓

Analogs

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Popular Name: (2E)-2-[6-[[(2R)-1-methyl-2-piperidyl]methoxy]benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[[(2R)-1-methyl-2-pipe…

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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) 4.73 11.6 -35.37 1 4 1 50 358.465 3 ↓

Analogs

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Popular Name: (2E)-2-[6-[[(2S)-1-methyl-2-piperidyl]methoxy]benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[[(2S)-1-methyl-2-pipe…

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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) 4.73 11.6 -38.84 1 4 1 50 358.465 3 ↓

Analogs

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Popular Name: (2E)-2-[6-(2-aminoethylamino)benzo[c][1]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-(2-aminoethylamino)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) 2.41 6.92 -52.02 4 4 1 76 289.362 3 ↓
Hi High (pH 8-9.5) 2.41 6.54 -9.26 3 4 0 75 288.354 3 ↓
Mid Mid (pH 6-8) 2.58 6.86 -115.96 5 4 2 81 290.37 2 ↓

Analogs

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Popular Name: (2E)-2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[c][1]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[4-(2-hydroxyethyl)pip…

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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) 3.11 7.06 -10.26 1 5 0 63 358.445 3 ↓
Lo Low (pH 4.5-6) 3.11 9.37 -40.7 2 5 1 65 359.453 3 ↓

Analogs

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Popular Name: (2E)-2-[2-methyl-6-(4-methylpiperazin-1-yl)benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[2-methyl-6-(4-methylpipe…

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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) 4.16 10.21 -8.51 0 4 0 43 342.446 1 ↓
Mid Mid (pH 6-8) 4.16 12.59 -43.3 1 4 1 44 343.454 1 ↓

Analogs

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Popular Name: (2E)-2-[6-[(1-methyl-4-piperidyl)oxy]benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[(1-methyl-4-piperidyl…

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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) 3.49 11.06 -40.17 1 4 1 50 344.438 2 ↓
Hi High (pH 8-9.5) 3.49 8.69 -8.44 0 4 0 49 343.43 2 ↓

Analogs

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Popular Name: (2E)-2-[6-(4-methylpiperazin-1-yl)benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-(4-methylpiperazin-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) 3.74 9.59 -8.65 0 4 0 43 328.419 1 ↓
Mid Mid (pH 6-8) 3.74 11.94 -43.33 1 4 1 44 329.427 1 ↓

Analogs

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Popular Name: (2E)-2-[2-chloro-6-(4-methylpiperazin-1-yl)benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[2-chloro-6-(4-methylpipe…

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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) 4.39 10.11 -7.52 0 4 0 43 362.864 1 ↓
Mid Mid (pH 6-8) 4.39 12.45 -44.44 1 4 1 44 363.872 1 ↓

Analogs

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Popular Name: (2E)-2-[6-[[(3S)-1-methyl-3-piperidyl]methoxy]benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[[(3S)-1-methyl-3-pipe…

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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) 4.61 11.59 -40.73 1 4 1 50 358.465 3 ↓

Analogs

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Popular Name: (2E)-2-[6-[[(3R)-1-methyl-3-piperidyl]methoxy]benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[[(3R)-1-methyl-3-pipe…

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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) 4.61 11.59 -39.95 1 4 1 50 358.465 3 ↓

Parameters Provided:

ring.id = 1403
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 = 1403 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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