UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[(4-azido-3-iodo-phenyl)methyl]-4-isobutyl-2-methyl-pyrrolo[3,4-d]pyridazin-1-one 6-[(4-azido-3-iodo-phenyl)methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MOT1-1-E Monocarboxylate Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MOT1_HUMAN P53985 Monocarboxylate Transporter 1, Human 23 0.41 Binding ≤ 1μM
MOT1_HUMAN P53985 Monocarboxylate Transporter 1, Human 23 0.41 Binding ≤ 10μM

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) 5.33 9.32 -18.47 0 7 0 90 462.295 5 ↓

Analogs

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Popular Name: (2S)-2-(5,7-dimethyl-4-oxo-3-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)-N-[3-[(3S,5S)-3,5-dimethyl-1-piper (2S)-2-(5,7-dimethyl-4-oxo-3-phe…

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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) 3.75 13.74 -60.74 2 7 1 73 478.661 8 ↓

Analogs

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Popular Name: (2R)-2-(5,7-dimethyl-4-oxo-3-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)-N-[3-[(3S,5S)-3,5-dimethyl-1-piper (2R)-2-(5,7-dimethyl-4-oxo-3-phe…

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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) 3.75 13.7 -59.9 2 7 1 73 478.661 8 ↓

Analogs

8965360
8965360
8965361
8965361
8965362
8965362

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Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-(5,7-dimethyl-4-oxo-3-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)bu N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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) 3.89 12.81 -25.27 1 6 0 69 434.584 6 ↓

Analogs

8965419
8965419

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Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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) 4.12 12.13 -21.55 1 6 0 69 434.584 5 ↓

Analogs

8965419
8965419

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Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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) 4.12 12.77 -20.96 1 6 0 69 434.584 5 ↓

Analogs

8965419
8965419

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Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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) 4.12 12.36 -21.6 1 6 0 69 434.584 5 ↓

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3S)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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) 4.35 11.69 -23 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3S)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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) 4.35 11.85 -23.04 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3R)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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) 4.35 12.49 -22.4 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3R)-2,3-dim 2-[6-[(4-chlorophenyl)methyl]-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) 4.35 12.08 -23.06 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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) 3.83 11.23 -23.85 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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) 3.83 11.39 -23.77 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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) 3.83 12.04 -23.24 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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) 3.83 11.63 -23.92 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3S)-2,3-dimethylcycloh…

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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) 3.78 11.28 -20.37 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3S)-2,3-dimethylcycloh…

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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) 3.78 11.45 -20.35 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1R,2S,3R)-2,3-dimethylcycloh…

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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) 3.78 12.09 -19.76 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d N-[(1S,2S,3R)-2,3-dimethylcycloh…

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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) 3.78 11.68 -20.44 1 6 0 69 438.547 5 ↓

Analogs

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3S)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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) 4.30 11.49 -19.51 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3S)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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) 4.30 11.65 -19.53 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3R)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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) 4.30 12.28 -18.93 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3R)-2,3-dim 2-[6-[(2-chlorophenyl)methyl]-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) 4.30 11.88 -19.6 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3S)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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) 4.32 11.68 -23.59 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3S)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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) 4.32 11.84 -23.59 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R,2S,3R)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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) 4.32 12.48 -23.02 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[(1S,2S,3R)-2,3-dim 2-[6-[(3-chlorophenyl)methyl]-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) 4.32 12.07 -23.65 1 6 0 69 455.002 5 ↓

Analogs

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Popular Name: 6-[(3-chlorophenyl)methyl]-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-ethyl]-5,7-dimethyl-pyrr 6-[(3-chlorophenyl)methyl]-3-[2-…

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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 10.04 -25.01 0 8 0 79 470.957 4 ↓

Analogs

15941260
15941260
15941262
15941262

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dim 2-[6-[(2-chlorophenyl)methyl]-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) 3.84 12.99 -50.99 2 7 1 73 499.079 8 ↓

Analogs

15941262
15941262
15941256
15941256

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5S)-3,5-dim 2-[6-[(2-chlorophenyl)methyl]-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) 3.84 12.99 -51.71 2 7 1 73 499.079 8 ↓

Analogs

15941256
15941256

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3S,5S)-3,5-dim 2-[6-[(2-chlorophenyl)methyl]-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) 3.84 12.99 -51.05 2 7 1 73 499.079 8 ↓

Analogs

15941266
15941266
20866909
20866909
20866912
20866912
20866916
20866916
20866922
20866922

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-pyrrolo[3,4-d]pyridazin-2-yl]-N-[3-[(2R)-2-ethyl-1- 2-[6-[(2-chlorophenyl)methyl]-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) 3.98 12.87 -49.98 2 7 1 73 499.079 9 ↓

Analogs

20866909
20866909
20866912
20866912
20866916
20866916
20866922
20866922
20866926
20866926

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Popular Name: 2-[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-1-oxo-pyrrolo[3,4-d]pyridazin-2-yl]-N-[3-[(2S)-2-ethyl-1- 2-[6-[(2-chlorophenyl)methyl]-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) 3.98 12.89 -49.85 2 7 1 73 499.079 9 ↓

Analogs

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Popular Name: 6-[(2-chlorophenyl)methyl]-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-ethyl]-5,7-dimethyl-pyrr 6-[(2-chlorophenyl)methyl]-3-[2-…

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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) 2.43 9.85 -20.91 0 8 0 79 470.957 4 ↓

Analogs

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Popular Name: 2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-(2-morpholinoethyl) 2-[6-[(2-fluorophenyl)methyl]-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) 1.27 6.12 -21.95 1 8 0 81 441.507 7 ↓
Mid Mid (pH 6-8) 1.27 8.39 -53.03 2 8 1 83 442.515 7 ↓
Mid Mid (pH 6-8) 1.46 5.82 -43.24 2 8 1 86 442.515 7 ↓

Analogs

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Popular Name: 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-(2-morpholinoethyl) 2-[6-[(4-fluorophenyl)methyl]-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) 1.32 6.07 -25.36 1 8 0 81 441.507 7 ↓
Mid Mid (pH 6-8) 1.32 8.34 -55.62 2 8 1 83 442.515 7 ↓

Analogs

15941279
15941279
15941282
15941282

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5R)-3,5-dim 2-[6-[(4-chlorophenyl)methyl]-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) 3.88 13.19 -53.79 2 7 1 73 499.079 8 ↓

Analogs

15941282
15941282
15941275
15941275

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3R,5S)-3,5-dim 2-[6-[(4-chlorophenyl)methyl]-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) 3.88 13.19 -54.61 2 7 1 73 499.079 8 ↓

Analogs

15941275
15941275

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Popular Name: 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxo-pyrrolo[3,4-d]pyridazin-3-yl]-N-[3-[(3S,5S)-3,5-dim 2-[6-[(4-chlorophenyl)methyl]-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) 3.88 13.19 -53.86 2 7 1 73 499.079 8 ↓

Analogs

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Popular Name: 2-[5,7-dimethyl-4-oxo-6-(p-tolylmethyl)pyrrolo[3,4-d]pyridazin-3-yl]-N-(2-morpholinoethyl)acetamide 2-[5,7-dimethyl-4-oxo-6-(p-tolyl…

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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) 1.61 6.85 -24.96 1 8 0 81 437.544 7 ↓

Parameters Provided:

ring.id = 13850
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 = 13850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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