UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-(2-dimethylaminoethyl-dimethyl-BLAHyl)propyl]isoindoline-1,3-dione 2-[3-(2-dimethylaminoethyl-dimet…

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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) 2.65 2.1 -56.65 1 9 1 91 446.535 7 ↓

Analogs

9340831
9340831

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Popular Name: 2-(3-hydroxypropyl-dimethyl-BLAHyl)naphthalen-1-ol 2-(3-hydroxypropyl-dimethyl-BLAH…

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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) 3.50 9.73 -17.18 2 7 0 88 387.443 4 ↓

Analogs

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Popular Name: (4-chlorophenoxy)methyl-(2-furylmethyl)-dimethyl-BLAH (4-chlorophenoxy)methyl-(2-furyl…

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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 2.14 -15.18 0 7 0 70 407.861 5 ↓

Analogs

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Popular Name: (4-methoxyphenoxy)methyl-dimethyl-(2-pyridylmethyl)BLAH (4-methoxyphenoxy)methyl-dimethy…

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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) 3.09 12.67 -15.45 0 8 0 79 414.469 6 ↓
Lo Low (pH 4.5-6) 3.09 1.24 -46.1 1 8 1 80 415.477 6 ↓

Analogs

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Popular Name: dimethyl-(6-methyl-2-pyridyl)-(phenoxymethyl)BLAH dimethyl-(6-methyl-2-pyridyl)-(p…

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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) 3.46 15.15 -14 0 7 0 70 384.443 4 ↓
Lo Low (pH 4.5-6) 3.46 2.52 -39.63 1 7 1 71 385.451 4 ↓

Analogs

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Popular Name: dimethyl-(3-pyridylmethyl)BLAH dimethyl-(3-pyridylmethyl)BLAH

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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) 1.21 10.85 -14.62 0 6 0 61 278.319 2 ↓
Lo Low (pH 4.5-6) 1.21 1.52 -44.33 1 6 1 62 279.327 2 ↓

Analogs

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Popular Name: 7-(5-bromo-2-pyridinyl)-8,9-dimethyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine 7-(5-bromo-2-pyridinyl)-8,9-dime…

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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) 3.67 13.96 -11.44 0 7 0 74 420.274 2 ↓
Lo Low (pH 4.5-6) 3.67 13.98 -39.94 1 7 1 75 421.282 2 ↓

Analogs

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Popular Name: (2-bromophenyl)-dimethyl-(4-pyridyl)BLAH (2-bromophenyl)-dimethyl-(4-pyri…

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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) 3.93 14.13 -12.48 0 6 0 61 419.286 2 ↓

Analogs

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Popular Name: benzyl-dimethyl-(2-pyridylmethyl)BLAH benzyl-dimethyl-(2-pyridylmethyl…

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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 14.49 -12.96 0 6 0 61 368.444 4 ↓
Lo Low (pH 4.5-6) 3.34 1.66 -42.43 1 6 1 62 369.452 4 ↓

Analogs

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Popular Name: 3-[8,9-dimethyl-2-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl methyl ether 3-[8,9-dimethyl-2-(3-pyridinyl)-…

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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) 3.42 12.53 -14.6 0 7 0 70 370.416 3 ↓

Analogs

21801609
21801609

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Popular Name: (3,4-dimethoxyphenyl)methyl-dimethyl-(6-methyl-2-pyridyl)-BLAH (3,4-dimethoxyphenyl)methyl-dime…

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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) 3.42 15.45 -15.92 0 8 0 79 428.496 5 ↓
Lo Low (pH 4.5-6) 3.42 3.28 -41.38 1 8 1 80 429.504 5 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-(4-fluorophenyl)-dimethyl-BLAH (3,4-dimethoxyphenyl)-(4-fluorop…

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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) 4.05 14.3 -13.26 0 7 0 66 417.444 4 ↓

Analogs

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Popular Name: 4-[(5-bromo-2-pyridyl)-dimethyl-BLAHyl]-N,N-dimethyl-aniline 4-[(5-bromo-2-pyridyl)-dimethyl-…

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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) 4.85 16.16 -11.37 0 7 0 64 462.355 3 ↓

Analogs

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Popular Name: (4-fluorophenyl)-dimethyl-(2-pyridylmethyl)BLAH (4-fluorophenyl)-dimethyl-(2-pyr…

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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 2.14 -12.16 0 6 0 60 372.407 3 ↓
Lo Low (pH 4.5-6) 3.56 2.37 -42.52 1 6 1 62 373.415 3 ↓

Analogs

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Popular Name: 2-[[dimethyl-(2-pyridylmethyl)BLAHyl]methyl]isoindoline-1,3-dione 2-[[dimethyl-(2-pyridylmethyl)BL…

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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) 2.56 0.79 -20.2 0 9 0 99 437.463 4 ↓
Lo Low (pH 4.5-6) 2.56 1.02 -49.54 1 9 1 101 438.471 4 ↓

Analogs

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Popular Name: 2-[(2-dimethylaminoethyl-dimethyl-BLAHyl)methyl]isoindoline-1,3-dione 2-[(2-dimethylaminoethyl-dimethy…

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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) 2.17 13.39 -57.41 1 9 1 92 418.481 5 ↓

Analogs

21801450
21801450

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Popular Name: 3-[(3,4-dimethoxyphenyl)-dimethyl-BLAHyl]-N,N-dimethyl-propan-1-amine 3-[(3,4-dimethoxyphenyl)-dimethy…

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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) 2.92 13.88 -51.65 1 8 1 71 409.514 7 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 6612 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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