UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-hydrazono-7,7-dioxo-4,7$l^{6}-dithia-2-azabicyclo[3.3.0]octane 3-hydrazono-7,7-dioxo-4,7$l^{6}-…

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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) -0.98 -2 -42.95 4 5 1 86 208.288 0 ↓
Hi High (pH 8-9.5) -0.98 -2.13 -13.85 3 5 0 85 207.28 0 ↓
Hi High (pH 8-9.5) -0.98 -1.88 -43.05 4 5 1 86 208.288 0 ↓

Analogs

13140562
13140562

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Popular Name: 4-[(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)amino]-4-oxo-butanoic 4-[(8-allyl-3,3-dioxo-3$l^{6},6-…

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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) -0.37 2.29 -60.64 0 7 -1 107 331.395 5 ↓
Ref Reference (pH 7) -0.37 3.1 -60.85 0 7 -1 107 331.395 5 ↓
Mid Mid (pH 6-8) -0.37 4.08 -60.79 1 7 0 109 332.403 5 ↓

Analogs

13140562
13140562

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Popular Name: 4-[(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)amino]-4-oxo-butanoic 4-[(8-allyl-3,3-dioxo-3$l^{6},6-…

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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) -0.37 2.78 -59.98 0 7 -1 107 331.395 5 ↓
Mid Mid (pH 6-8) -0.37 3.89 -59.61 1 7 0 109 332.403 5 ↓

Analogs

9134794
9134794
9134795
9134795
9134796
9134796

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Popular Name: N-(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)-3,4-dimethoxy-benzamide N-(8-allyl-3,3-dioxo-3$l^{6},6-d…

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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) 1.20 -4.63 -21.71 0 7 0 85 396.49 5 ↓

Analogs

9134795
9134795
9134796
9134796
9134792
9134792

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Popular Name: N-(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)-3,4-dimethoxy-benzamide N-(8-allyl-3,3-dioxo-3$l^{6},6-d…

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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) 1.20 -4.84 -20.46 0 7 0 85 396.49 5 ↓

Analogs

9134796
9134796
9134792
9134792
9134794
9134794

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Popular Name: N-(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)-3,4-dimethoxy-benzamide N-(8-allyl-3,3-dioxo-3$l^{6},6-d…

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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) 1.20 -4.9 -20.57 0 7 0 85 396.49 5 ↓

Analogs

9134792
9134792
9134794
9134794

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Popular Name: N-(8-allyl-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)-3,4-dimethoxy-benzamide N-(8-allyl-3,3-dioxo-3$l^{6},6-d…

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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) 1.20 -4.75 -21.8 0 7 0 85 396.49 5 ↓

Analogs

9134912
9134912
9134913
9134913
9134914
9134914

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Popular Name: N-[8-[2-(4-fluorophenyl)ethyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-4-methox N-[8-[2-(4-fluorophenyl)ethyl]-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) 2.93 -4.4 -22.63 0 6 0 76 448.541 5 ↓

Analogs

9134913
9134913
9134914
9134914
9134910
9134910

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Popular Name: N-[8-[2-(4-fluorophenyl)ethyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-4-methox N-[8-[2-(4-fluorophenyl)ethyl]-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) 2.93 -4.6 -21.24 0 6 0 76 448.541 5 ↓

Analogs

9134914
9134914
9134910
9134910
9134912
9134912

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Popular Name: N-[8-[2-(4-fluorophenyl)ethyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-4-methox N-[8-[2-(4-fluorophenyl)ethyl]-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) 2.93 -4.66 -21.45 0 6 0 76 448.541 5 ↓

Analogs

9134910
9134910
9134912
9134912
9134913
9134913

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Popular Name: N-[8-[2-(4-fluorophenyl)ethyl]-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-4-methox N-[8-[2-(4-fluorophenyl)ethyl]-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) 2.93 -4.47 -22.43 0 6 0 76 448.541 5 ↓

Analogs

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Popular Name: 2-cyano-3-[(3,3-dioxo-8-phenyl-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene)amino]-N-(2-furylme 2-cyano-3-[(3,3-dioxo-8-phenyl-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) 1.24 6.23 -20.64 1 8 0 116 442.522 5 ↓

Analogs

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Popular Name: N-[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-2-methoxy-acetami N-[8-(3-butoxyphenyl)-3,3-dioxo-…

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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) 2.35 5.3 -19.42 0 7 0 85 412.533 7 ↓

Analogs

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Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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) 2.15 5.89 -64.29 0 8 -1 116 439.535 8 ↓

Analogs

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Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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) 2.15 -5.89 -60.55 0 8 -1 116 439.535 8 ↓

Analogs

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Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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) 2.15 -5.59 -65.57 0 8 -1 116 439.535 8 ↓

Analogs

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Popular Name: 4-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-4-oxo-buta 4-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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) 2.15 -5.68 -64.25 0 8 -1 116 439.535 8 ↓

Analogs

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Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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 -5.59 -66.56 0 8 -1 116 453.562 9 ↓

Analogs

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Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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 -5.8 -64.39 0 8 -1 116 453.562 9 ↓

Analogs

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Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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 -5.47 -67.41 0 8 -1 116 453.562 9 ↓

Analogs

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Popular Name: 5-[[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]amino]-5-oxo-pent 5-[[8-(3-butoxyphenyl)-3,3-dioxo…

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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 -5.57 -66.61 0 8 -1 116 453.562 9 ↓

Analogs

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Popular Name: N-[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-3-phenyl-propanam N-[8-(3-butoxyphenyl)-3,3-dioxo-…

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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) 4.69 -4.83 -18.84 0 6 0 76 472.632 8 ↓

Analogs

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Popular Name: N-[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-3-phenyl-propanam N-[8-(3-butoxyphenyl)-3,3-dioxo-…

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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) 4.69 -5.01 -16.38 0 6 0 76 472.632 8 ↓

Analogs

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Popular Name: N-[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-3-phenyl-propanam N-[8-(3-butoxyphenyl)-3,3-dioxo-…

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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) 4.69 -5 -16.75 0 6 0 76 472.632 8 ↓

Analogs

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Popular Name: N-[8-(3-butoxyphenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-3-phenyl-propanam N-[8-(3-butoxyphenyl)-3,3-dioxo-…

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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) 4.69 -4.82 -17.27 0 6 0 76 472.632 8 ↓

Analogs

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Popular Name: 4-chloro-N-[8-(4-dimethylaminophenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-b 4-chloro-N-[8-(4-dimethylaminoph…

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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) 3.39 -5.32 -17.09 0 6 0 70 449.985 3 ↓

Analogs

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Popular Name: 4-chloro-N-[8-(4-dimethylaminophenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-b 4-chloro-N-[8-(4-dimethylaminoph…

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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) 3.39 -5.34 -16.01 0 6 0 70 449.985 3 ↓

Analogs

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Popular Name: 4-chloro-N-[8-(4-dimethylaminophenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-b 4-chloro-N-[8-(4-dimethylaminoph…

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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) 3.39 -5.33 -16.16 0 6 0 70 449.985 3 ↓

Analogs

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Popular Name: 4-chloro-N-[8-(4-dimethylaminophenyl)-3,3-dioxo-3$l^{6},6-dithia-8-azabicyclo[3.3.0]oct-7-ylidene]-b 4-chloro-N-[8-(4-dimethylaminoph…

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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) 3.39 -5.04 -17.23 0 6 0 70 449.985 3 ↓

Analogs

15894634
15894634

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Popular Name: N-(3-(3-methylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene)benzamide N-(3-(3-methylphenyl)-5,5-dioxid…

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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) 3.03 6.77 -18.09 0 5 0 67 386.498 2 ↓
Ref Reference (pH 7) 3.03 7.37 -17.34 0 5 0 67 386.498 2 ↓
Lo Low (pH 4.5-6) 3.03 8.26 -36.92 1 5 1 68 387.506 2 ↓

Analogs

4295282
4295282

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Popular Name: 5-[[(3aS,6aS)-3-allyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]amino]-5-oxo-pent 5-[[(3aS,6aS)-3-allyl-5,5-dioxo-…

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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) 0.13 2.86 -65.97 0 7 -1 107 345.422 6 ↓

Analogs

15894529
15894529

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Popular Name: (NZ,2S)-N-[(3aR,6aR)-3-(4-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene (NZ,2S)-N-[(3aR,6aR)-3-(4-acetyl…

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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) 1.17 5.22 -25.26 0 7 0 93 408.501 3 ↓

Analogs

11990773
11990773
11990774
11990774
11990775
11990775

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Popular Name: BRD-A27443453-001-01-8 BRD-A27443453-001-01-8

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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) 3.84 8.48 -19.65 0 5 0 67 465.394 2 ↓
Ref Reference (pH 7) 3.84 7.27 -19.43 0 5 0 67 465.394 2 ↓

Analogs

11990774
11990774
11990775
11990775
11990772
11990772

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Popular Name: BRD-A27443453-001-01-8 BRD-A27443453-001-01-8

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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) 3.84 7.99 -15.51 0 5 0 67 465.394 2 ↓
Ref Reference (pH 7) 3.84 7.39 -16.27 0 5 0 67 465.394 2 ↓

Analogs

11990775
11990775
11990772
11990772
11990773
11990773

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Popular Name: BRD-A27443453-001-01-8 BRD-A27443453-001-01-8

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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) 3.84 8 -15.47 0 5 0 67 465.394 2 ↓

Analogs

11990772
11990772
11990773
11990773

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A27443453-001-01-8 BRD-A27443453-001-01-8

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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) 3.84 -5.47 -16.53 0 5 0 67 465.394 2 ↓

Analogs

13814107
13814107
9242979
9242979
9242980
9242980

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Popular Name: 5-[[(3aS,6aS)-3-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylid 5-[[(3aS,6aS)-3-[2-(4-methoxyphe…

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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) 1.35 -5.94 -68.24 0 8 -1 116 439.535 8 ↓

Analogs

13591170
13591170
13591172
13591172
9128896
9128896

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Popular Name: 5-[[(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yliden 5-[[(3aS,6aS)-3-[(4-chlorophenyl…

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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) 1.57 -6.29 -68.56 0 7 -1 107 429.927 6 ↓

Analogs

13556707
13556707
13556710
13556710
13556713
13556713
32503152
32503152
32503155
32503155

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Popular Name: (NZ)-N-[(3aS,6aS)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-(4-methox (NZ)-N-[(3aS,6aS)-3-benzyl-5,5-d…

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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) 2.46 6.8 -20.67 0 6 0 76 430.551 5 ↓
Mid Mid (pH 6-8) 2.46 6.86 -51.33 1 6 1 78 431.559 5 ↓
Mid Mid (pH 6-8) 2.46 7.72 -51.8 1 6 1 78 431.559 5 ↓

Analogs

5272095
5272095
5272105
5272105

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Popular Name: (NE)-N-[(3aS,6aS)-3-allyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-(4-methoxy (NE)-N-[(3aS,6aS)-3-allyl-5,5-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) 1.70 4.52 -19.58 0 6 0 76 380.491 5 ↓
Mid Mid (pH 6-8) 1.70 4.78 -49.04 1 6 1 78 381.499 5 ↓
Mid Mid (pH 6-8) 1.70 5.6 -51.56 1 6 1 78 381.499 5 ↓

Analogs

15894456
15894456
15894457
15894457
5304542
5304542
5304560
5304560

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Popular Name: (NZ,2R)-N-[(3aS,6aS)-3-[(4-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol- (NZ,2R)-N-[(3aS,6aS)-3-[(4-metho…

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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) 1.03 -6.57 -23.57 0 7 0 85 410.517 4 ↓

Analogs

5307324
5307324
5307329
5307329

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Popular Name: (NE)-N-[(3aS,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-y (NE)-N-[(3aS,6aS)-3-[(3-methoxyp…

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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) 2.28 5.18 -17.83 0 6 0 76 396.534 5 ↓
Lo Low (pH 4.5-6) 2.28 6.18 -47.89 1 6 1 78 397.542 5 ↓

Analogs

13556518
13556518
13557425
13557425
13557427
13557427
13557429
13557429
13557431
13557431

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Popular Name: (NE)-N-[(3aS,6aS)-3-[2-(4-fluorophenyl)ethyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-y (NE)-N-[(3aS,6aS)-3-[2-(4-fluoro…

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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) 2.04 5.68 -19.93 0 5 0 67 370.471 4 ↓
Lo Low (pH 4.5-6) 2.04 6.5 -54.58 1 5 1 68 371.479 4 ↓

Analogs

17027628
17027628
17027630
17027630
17027632
17027632
9488520
9488520
9488522
9488522

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Popular Name: (NE)-N-[(3aS,6aS)-3-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-y (NE)-N-[(3aS,6aS)-3-[(3-methoxyp…

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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) 1.51 3.82 -18.6 0 6 0 76 368.48 4 ↓
Lo Low (pH 4.5-6) 1.51 4.83 -47.85 1 6 1 78 369.488 4 ↓

Analogs

17029061
17029061
17029063
17029063
17029064
17029064
5322294
5322294
5322296
5322296

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Popular Name: (NE)-N-[(3aS,6aS)-3-[(4-fluorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl (NE)-N-[(3aS,6aS)-3-[(4-fluoroph…

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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 5.27 -20.28 0 5 0 67 370.471 3 ↓
Lo Low (pH 4.5-6) 1.88 6.66 -51.88 1 5 1 68 371.479 3 ↓

Analogs

13655514
13655514
13655516
13655516
13655518
13655518

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-[(3aS,6aS)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]-2-(2-chloro (NZ)-N-[(3aS,6aS)-3-methyl-5,5-d…

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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) 1.75 -5.11 -19.73 0 5 0 67 376.862 2 ↓

Analogs

32504016
32504016
32504018
32504018
32504020
32504020

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Popular Name: (NZ)-N-[(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl (NZ)-N-[(3aS,6aS)-3-[(4-chloroph…

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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) 2.93 6.4 -18.79 0 5 0 67 400.953 4 ↓
Lo Low (pH 4.5-6) 2.93 7.33 -48.89 1 5 1 68 401.961 4 ↓

Analogs

16741061
16741061
16741062
16741062
16741063
16741063
6658825
6658825
6658826
6658826

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Popular Name: (NZ)-N-[(3aS,6aS)-5,5-dioxo-3-phenethyl-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]propanami (NZ)-N-[(3aS,6aS)-5,5-dioxo-3-ph…

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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 -5.62 -18.44 0 5 0 67 352.481 4 ↓

Analogs

16741064
16741064
16741065
16741065
16741066
16741066

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Popular Name: (NZ)-N-[(3aS,6aS)-5,5-dioxo-3-phenethyl-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-ylidene]butanamid (NZ)-N-[(3aS,6aS)-5,5-dioxo-3-ph…

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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) 2.44 -5.39 -18.16 0 5 0 67 366.508 5 ↓

Analogs

16741114
16741114
16741115
16741115
16741116
16741116

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ)-N-[(3aS,6aS)-3-[(4-chlorophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]thiazol-2-yl (NZ)-N-[(3aS,6aS)-3-[(4-chloroph…

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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) 2.71 5.81 -19.33 0 5 0 67 386.926 4 ↓
Lo Low (pH 4.5-6) 2.71 6.75 -48.6 1 5 1 68 387.934 4 ↓

Parameters Provided:

ring.id = 1921
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 = 1921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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