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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11813930
11813930

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Popular Name: N-[(2R)-2-methylbutyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperidin-4-amine N-[(2R)-2-methylbutyl]-1-(4-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) 4.91 -2.5 -44.51 2 4 1 46 353.534 5 ↓

Analogs

11813929
11813929

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Popular Name: N-[(2S)-2-methylbutyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperidin-4-amine N-[(2S)-2-methylbutyl]-1-(4-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) 4.91 -2.5 -44.57 2 4 1 46 353.534 5 ↓

Analogs

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Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperidin-4- N-[(3,4-dimethoxyphenyl)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) 4.33 -2.68 -54.69 2 6 1 64 433.576 6 ↓

Analogs

12196167
12196167

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Popular Name: [1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidyl]-(1-piperidyl)methanone [1-(4-methyl-7,8-dihydro-6H-cycl…

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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) 4.14 -2.59 -14.15 0 5 0 49 378.52 2 ↓

Analogs

11841229
11841229

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Popular Name: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[[(1S,4S,5R)-spiro[bicyclo[2.2.1]hept-2-e 1-(4-methyl-7,8-dihydro-6H-cyclo…

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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) 5.07 -3.49 -13.7 1 5 0 58 442.607 4 ↓

Analogs

11841228
11841228

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Popular Name: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[[(1S,4S,5S)-spiro[bicyclo[2.2.1]hept-2-e 1-(4-methyl-7,8-dihydro-6H-cyclo…

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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) 5.07 -3.56 -14.3 1 5 0 58 442.607 4 ↓

Analogs

11980941
11980941

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Popular Name: N-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-y N-[(2S)-2-hydroxy-3-(3-methoxyph…

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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) 4.06 -6.3 -18.5 2 8 0 97 490.604 8 ↓

Analogs

11980933
11980933

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Popular Name: N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-y N-[(2R)-2-hydroxy-3-(3-methoxyph…

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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) 4.06 -6.37 -18.54 2 8 0 97 490.604 8 ↓

Analogs

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Popular Name: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2-thienylmethyl)piperidine-4-carboxamide 1-(4-methyl-7,8-dihydro-6H-cyclo…

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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) 4.29 -4.34 -13.48 1 5 0 58 406.555 4 ↓

Analogs

12040749
12040749

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Popular Name: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[(1R)-1-(2-thienyl)propyl]piperidine-4-ca 1-(4-methyl-7,8-dihydro-6H-cyclo…

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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) 5.35 -3.75 -12.48 1 5 0 58 434.609 5 ↓

Analogs

12040743
12040743

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Popular Name: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[(1S)-1-(2-thienyl)propyl]piperidine-4-ca 1-(4-methyl-7,8-dihydro-6H-cyclo…

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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) 5.35 -3.75 -12.37 1 5 0 58 434.609 5 ↓

Analogs

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Popular Name: N,N',N'-trimethyl-N-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)ethane-1,2-diamine N,N',N'-trimethyl-N-(4-methyl-7,…

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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 11.88 -39.71 1 4 1 33 285.415 4 ↓
Hi High (pH 8-9.5) 3.14 9.4 -8.94 0 4 0 32 284.407 4 ↓
Lo Low (pH 4.5-6) 3.14 12.17 -80.42 2 4 2 35 286.423 4 ↓

Analogs

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Popular Name: 3-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-3,9-diazaspiro[5.6]dodecan-10-one 3-(4-methyl-7,8-dihydro-6H-cyclo…

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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) 3.37 10.75 -14.28 1 5 0 58 364.493 1 ↓
Mid Mid (pH 6-8) 3.37 11.06 -32.2 2 5 1 59 365.501 1 ↓

Analogs

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Popular Name: (2S)-1-methoxy-3-[methyl-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)amino]propan-2-ol (2S)-1-methoxy-3-[methyl-(4-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) 2.45 7.56 -12.39 1 5 0 58 301.39 5 ↓
Lo Low (pH 4.5-6) 2.45 7.87 -30.23 2 5 1 60 302.398 5 ↓
Lo Low (pH 4.5-6) 2.45 7.9 -26.06 2 5 1 60 302.398 5 ↓

Analogs

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Popular Name: (2R)-1-methoxy-3-[methyl-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)amino]propan-2-ol (2R)-1-methoxy-3-[methyl-(4-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) 2.45 7.41 -13.45 1 5 0 58 301.39 5 ↓
Lo Low (pH 4.5-6) 2.45 7.7 -31.46 2 5 1 60 302.398 5 ↓

Analogs

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Popular Name: 2-(4-allylpiperazin-1-yl)-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazoline 2-(4-allylpiperazin-1-yl)-4-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) 3.65 10.5 -8.7 0 4 0 32 308.429 3 ↓
Mid Mid (pH 6-8) 3.65 10.8 -22.6 1 4 1 34 309.437 3 ↓
Mid Mid (pH 6-8) 3.65 12.74 -37.73 1 4 1 33 309.437 3 ↓

Parameters Provided:

ring.id = 46995
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 = 46995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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