UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11839034
11839034

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Popular Name: N-[[(2S)-7-pyrimidin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]pyridine-3-carboxamide N-[[(2S)-7-pyrimidin-2-yl-1,2-di…

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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) 2.66 -2.66 -15.3 1 6 0 77 382.423 4 ↓

Analogs

11839033
11839033

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Popular Name: N-[[(2R)-7-pyrimidin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]pyridine-3-carboxamide N-[[(2R)-7-pyrimidin-2-yl-1,2-di…

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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) 2.66 -2.61 -15.23 1 6 0 77 382.423 4 ↓

Analogs

11976179
11976179

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Popular Name: 2-(2-methylthiazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]acetami 2-(2-methylthiazol-4-yl)-N-[[(2S…

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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) 2.88 -3.3 -18.81 1 6 0 77 416.506 5 ↓

Analogs

11976173
11976173

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Popular Name: 2-(2-methylthiazol-4-yl)-N-[[(2R)-7-pyrimidin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]acetami 2-(2-methylthiazol-4-yl)-N-[[(2R…

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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) 2.88 -3.25 -19.19 1 6 0 77 416.506 5 ↓

Analogs

11996171
11996171

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Popular Name: 3-(3-methylpyrazol-1-yl)-N-[[(2S)-7-(3-pyridyl)-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]propanamid 3-(3-methylpyrazol-1-yl)-N-[[(2S…

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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) 3.51 -1.51 -14.97 1 6 0 69 412.493 6 ↓

Analogs

11996170
11996170

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Popular Name: 3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-(3-pyridyl)-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]propanamid 3-(3-methylpyrazol-1-yl)-N-[[(2R…

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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) 3.51 -1.46 -14.36 1 6 0 69 412.493 6 ↓

Analogs

12038323
12038323

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Popular Name: N-[[(2S)-7-pyrimidin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]but-3-enamide N-[[(2S)-7-pyrimidin-2-yl-1,2-di…

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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) 3.10 -1.63 -14.43 1 5 0 64 345.402 5 ↓

Analogs

12038320
12038320

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Popular Name: N-[[(2R)-7-pyrimidin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]but-3-enamide N-[[(2R)-7-pyrimidin-2-yl-1,2-di…

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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) 3.10 -1.59 -14.39 1 5 0 64 345.402 5 ↓

Analogs

12217816
12217816

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Popular Name: 5,7-dimethyl-N-[[(2S)-7-(3-pyridyl)-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimid 5,7-dimethyl-N-[[(2S)-7-(3-pyrid…

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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) 4.19 -1.91 -19.38 1 7 0 81 449.514 4 ↓
Lo Low (pH 4.5-6) 4.19 -1.81 -51.09 2 7 1 83 450.522 4 ↓

Analogs

12217815
12217815

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Popular Name: 5,7-dimethyl-N-[[(2R)-7-(3-pyridyl)-1,2-dihydrobenzo[e]benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimid 5,7-dimethyl-N-[[(2R)-7-(3-pyrid…

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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) 4.19 -1.87 -19.35 1 7 0 81 449.514 4 ↓
Lo Low (pH 4.5-6) 4.19 -1.76 -51.02 2 7 1 83 450.522 4 ↓

Analogs

23366600
23366600
12248032
12248032
12248033
12248033

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Popular Name: 3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-N-[[(2S)-7-(3-pyridyl)-1,2-dihydrobenzo[e]benzofuran-2 3-[[(3R)-1,1-dioxothiolan-3-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) 2.76 5.68 -22.5 1 7 0 89 479.602 7 ↓

Analogs

23366597
23366597

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Popular Name: 3-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-N-[[(2R)-7-(3-pyridyl)-1,2-dihydrobenzo[e]benzofuran-2 3-[[(3R)-1,1-dioxothiolan-3-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) 2.76 5.73 -23.19 1 7 0 89 479.602 7 ↓

Analogs

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Popular Name: [(2R)-7-pyrazin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methanamine [(2R)-7-pyrazin-2-yl-1,2-dihydro…

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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) 1.88 4.75 -51.74 3 4 1 63 278.335 2 ↓
Hi High (pH 8-9.5) 1.88 4.38 -8.81 2 4 0 61 277.327 2 ↓

Analogs

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Popular Name: [(2S)-7-pyrazin-2-yl-1,2-dihydrobenzo[e]benzofuran-2-yl]methanamine [(2S)-7-pyrazin-2-yl-1,2-dihydro…

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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) 1.88 4.74 -52.06 3 4 1 63 278.335 2 ↓
Hi High (pH 8-9.5) 1.88 4.32 -9.91 2 4 0 61 277.327 2 ↓

Analogs

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Popular Name: 5-[(2R)-2-(aminomethyl)-1,2-dihydrobenzo[e]benzofuran-7-yl]pyridine-3-carboxamide 5-[(2R)-2-(aminomethyl)-1,2-dihy…

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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) 1.44 3.13 -53.66 5 5 1 93 320.372 3 ↓
Hi High (pH 8-9.5) 1.44 2.7 -13.32 4 5 0 91 319.364 3 ↓

Analogs

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Popular Name: 5-[(2S)-2-(aminomethyl)-1,2-dihydrobenzo[e]benzofuran-7-yl]pyridine-3-carboxamide 5-[(2S)-2-(aminomethyl)-1,2-dihy…

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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) 1.44 3.12 -53.94 5 5 1 93 320.372 3 ↓
Hi High (pH 8-9.5) 1.44 2.73 -12.38 4 5 0 91 319.364 3 ↓

Analogs

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Popular Name: 3-[(2R)-2-(aminomethyl)-1,2-dihydrobenzo[e]benzofuran-7-yl]-1H-pyridin-2-one 3-[(2R)-2-(aminomethyl)-1,2-dihy…

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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) 2.08 5.32 -57.11 4 4 1 70 293.346 2 ↓
Hi High (pH 8-9.5) 2.08 4.89 -17.08 3 4 0 68 292.338 2 ↓

Analogs

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Popular Name: 3-[(2S)-2-(aminomethyl)-1,2-dihydrobenzo[e]benzofuran-7-yl]-1H-pyridin-2-one 3-[(2S)-2-(aminomethyl)-1,2-dihy…

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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) 2.08 5.3 -57.18 4 4 1 70 293.346 2 ↓
Hi High (pH 8-9.5) 2.08 4.91 -15.77 3 4 0 68 292.338 2 ↓

Analogs

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Popular Name: 4-[(2R)-2-(aminomethyl)-1,2-dihydrobenzo[e]benzofuran-7-yl]-2-methoxy-pyridine-3-carbonitrile 4-[(2R)-2-(aminomethyl)-1,2-dihy…

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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) 2.50 5.24 -52.98 3 5 1 83 332.383 3 ↓
Hi High (pH 8-9.5) 2.50 4.81 -13.02 2 5 0 81 331.375 3 ↓

Analogs

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Popular Name: 4-[(2S)-2-(aminomethyl)-1,2-dihydrobenzo[e]benzofuran-7-yl]-2-methoxy-pyridine-3-carbonitrile 4-[(2S)-2-(aminomethyl)-1,2-dihy…

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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) 2.50 5.23 -53.4 3 5 1 83 332.383 3 ↓
Hi High (pH 8-9.5) 2.50 4.85 -12.26 2 5 0 81 331.375 3 ↓

Parameters Provided:

ring.id = 58042
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 = 58042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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