UCSF
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Analogs

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Popular Name: (9aR)-2-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepi (9aR)-2-(4-chloro-6-methoxy-1,3,…

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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) 2.60 7.16 -37.6 1 6 1 56 284.771 2 ↓
Hi High (pH 8-9.5) 2.60 5.58 -5.81 0 6 0 54 283.763 2 ↓

Analogs

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Popular Name: (9aR)-2-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepi (9aR)-2-(4-chloro-6-propoxy-1,3,…

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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) 3.47 8.9 -36.97 1 6 1 56 312.825 4 ↓
Hi High (pH 8-9.5) 3.47 7.31 -5.31 0 6 0 54 311.817 4 ↓

Analogs

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Popular Name: (9aR)-2-(4-chloro-6-isopropoxy-1,3,5-triazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diaz (9aR)-2-(4-chloro-6-isopropoxy-1…

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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) 3.33 9.02 -37.12 1 6 1 56 312.825 3 ↓
Hi High (pH 8-9.5) 3.33 7.44 -5.72 0 6 0 54 311.817 3 ↓

Analogs

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Popular Name: (9aR)-2-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin (9aR)-2-(4-chloro-6-ethoxy-1,3,5…

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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) 2.97 8.1 -37.24 1 6 1 56 298.798 3 ↓
Hi High (pH 8-9.5) 2.97 6.51 -5.59 0 6 0 54 297.79 3 ↓

Analogs

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Popular Name: (9aR)-2-(4,6-dichloro-1,3,5-triazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-(4,6-dichloro-1,3,5-tria…

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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) 2.81 10.19 -37.35 1 5 1 46 289.19 1 ↓
Hi High (pH 8-9.5) 2.81 8.6 -4.01 0 5 0 45 288.182 1 ↓

Analogs

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Popular Name: (9aS)-2-(4,6-dichloro-1,3,5-triazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-(4,6-dichloro-1,3,5-tria…

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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) 2.81 10.15 -37.06 1 5 1 46 289.19 1 ↓
Hi High (pH 8-9.5) 2.81 8.48 -4.03 0 5 0 45 288.182 1 ↓

Analogs

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Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-6-chloro-N,N-dimethyl-1,3,5-tri 4-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 2.77 12.74 -37.31 1 6 1 50 297.814 2 ↓
Hi High (pH 8-9.5) 2.77 11.17 -7.08 0 6 0 48 296.806 2 ↓

Parameters Provided:

ring.id = 314052
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 = 314052 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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