UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-indolin-1-yl-2-methyl-aniline 5-indolin-1-yl-2-methyl-aniline

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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) 3.59 7.82 -5.23 2 2 0 29 224.307 1 ↓

Analogs

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Popular Name: 2-methyl-5-[(2S)-2-methylindolin-1-yl]aniline 2-methyl-5-[(2S)-2-methylindolin…

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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) 3.92 8.44 -5.05 2 2 0 29 238.334 1 ↓

Analogs

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Popular Name: 2-methyl-5-[(2R)-2-methylindolin-1-yl]aniline 2-methyl-5-[(2R)-2-methylindolin…

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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) 3.92 8.44 -5.06 2 2 0 29 238.334 1 ↓

Analogs

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Popular Name: (1R)-1-[2-fluoro-6-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[2-fluoro-6-[(2R)-2-methy…

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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) 3.69 8.53 -5.49 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1R)-1-[2-fluoro-6-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[2-fluoro-6-[(2S)-2-methy…

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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) 3.69 8.5 -4.53 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-[2-fluoro-6-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[2-fluoro-6-[(2R)-2-methy…

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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) 3.69 8.58 -4.65 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-[2-fluoro-6-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[2-fluoro-6-[(2S)-2-methy…

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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) 3.69 8.6 -5.46 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1R)-1-[4-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[4-[(2R)-2-methylindolin-…

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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) 3.62 8.04 -5.25 1 2 0 23 253.345 2 ↓

Analogs

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Popular Name: (1R)-1-[4-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[4-[(2S)-2-methylindolin-…

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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) 3.62 8.02 -5.4 1 2 0 23 253.345 2 ↓

Analogs

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Popular Name: (1S)-1-[4-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[4-[(2R)-2-methylindolin-…

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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) 3.62 8.08 -5.41 1 2 0 23 253.345 2 ↓

Analogs

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Popular Name: (1S)-1-[4-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[4-[(2S)-2-methylindolin-…

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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) 3.62 8.06 -5.26 1 2 0 23 253.345 2 ↓

Analogs

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Popular Name: (1R)-1-[5-fluoro-2-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[5-fluoro-2-[(2R)-2-methy…

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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) 3.72 8.12 -5.02 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1R)-1-[5-fluoro-2-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[5-fluoro-2-[(2S)-2-methy…

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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) 3.72 8.16 -4.11 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-[5-fluoro-2-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[5-fluoro-2-[(2R)-2-methy…

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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) 3.72 8.15 -4.16 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-[5-fluoro-2-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[5-fluoro-2-[(2S)-2-methy…

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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) 3.72 8.17 -5.09 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1R)-1-[3-fluoro-4-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[3-fluoro-4-[(2R)-2-methy…

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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) 3.72 8.16 -6.72 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1R)-1-[3-fluoro-4-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1R)-1-[3-fluoro-4-[(2S)-2-methy…

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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) 3.72 8.12 -6.7 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-[3-fluoro-4-[(2R)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[3-fluoro-4-[(2R)-2-methy…

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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) 3.72 8.19 -6.87 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-[3-fluoro-4-[(2S)-2-methylindolin-1-yl]phenyl]ethanol (1S)-1-[3-fluoro-4-[(2S)-2-methy…

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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) 3.72 8.15 -6.83 1 2 0 23 271.335 2 ↓

Analogs

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Popular Name: (1S)-1-(2-fluoro-6-indolin-1-yl-phenyl)ethanol (1S)-1-(2-fluoro-6-indolin-1-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) 3.36 7.76 -7.07 1 2 0 23 257.308 2 ↓

Analogs

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Popular Name: (1R)-1-(2-fluoro-6-indolin-1-yl-phenyl)ethanol (1R)-1-(2-fluoro-6-indolin-1-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) 3.36 7.81 -6.43 1 2 0 23 257.308 2 ↓

Analogs

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Popular Name: (1S)-1-(4-indolin-1-ylphenyl)ethanol (1S)-1-(4-indolin-1-ylphenyl)eth…

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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) 3.29 7.34 -6.25 1 2 0 23 239.318 2 ↓

Analogs

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Popular Name: (1R)-1-(4-indolin-1-ylphenyl)ethanol (1R)-1-(4-indolin-1-ylphenyl)eth…

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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) 3.29 7.3 -6.13 1 2 0 23 239.318 2 ↓

Analogs

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Popular Name: (1S)-1-(5-fluoro-2-indolin-1-yl-phenyl)ethanol (1S)-1-(5-fluoro-2-indolin-1-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) 3.39 7.47 -4.39 1 2 0 23 257.308 2 ↓

Analogs

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Popular Name: (1R)-1-(5-fluoro-2-indolin-1-yl-phenyl)ethanol (1R)-1-(5-fluoro-2-indolin-1-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) 3.39 7.44 -4.35 1 2 0 23 257.308 2 ↓

Analogs

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Popular Name: (1S)-1-(3-fluoro-4-indolin-1-yl-phenyl)ethanol (1S)-1-(3-fluoro-4-indolin-1-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) 3.39 7.5 -6.92 1 2 0 23 257.308 2 ↓

Analogs

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Popular Name: (1R)-1-(3-fluoro-4-indolin-1-yl-phenyl)ethanol (1R)-1-(3-fluoro-4-indolin-1-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) 3.39 7.45 -6.82 1 2 0 23 257.308 2 ↓

Analogs

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Popular Name: (1S)-1-(4-indolin-1-yl-3-nitro-phenyl)ethanol (1S)-1-(4-indolin-1-yl-3-nitro-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) 3.18 8.44 -9.37 1 5 0 69 284.315 3 ↓

Analogs

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Popular Name: (1R)-1-(4-indolin-1-yl-3-nitro-phenyl)ethanol (1R)-1-(4-indolin-1-yl-3-nitro-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) 3.18 8.41 -9.32 1 5 0 69 284.315 3 ↓

Analogs

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Popular Name: 2-indolin-1-yl-5-nitro-aniline 2-indolin-1-yl-5-nitro-aniline

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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 8.17 -5.97 2 5 0 75 255.277 2 ↓

Analogs

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Popular Name: 2-[(2R)-2-methylindolin-1-yl]-5-nitro-aniline 2-[(2R)-2-methylindolin-1-yl]-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) 3.43 8.78 -5.69 2 5 0 75 269.304 2 ↓

Analogs

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Popular Name: 2-[(2S)-2-methylindolin-1-yl]-5-nitro-aniline 2-[(2S)-2-methylindolin-1-yl]-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) 3.43 8.84 -5.8 2 5 0 75 269.304 2 ↓

Analogs

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Popular Name: (5-chloro-2-indolin-1-yl-phenyl)methanamine (5-chloro-2-indolin-1-yl-phenyl)…

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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) 3.52 7.98 -39.17 3 2 1 31 259.76 2 ↓

Analogs

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Popular Name: [5-chloro-2-[(2R)-2-methylindolin-1-yl]phenyl]methanamine [5-chloro-2-[(2R)-2-methylindoli…

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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) 3.85 8.49 -43.96 3 2 1 31 273.787 2 ↓

Analogs

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Popular Name: [5-chloro-2-[(2S)-2-methylindolin-1-yl]phenyl]methanamine [5-chloro-2-[(2S)-2-methylindoli…

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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) 3.85 8.52 -40.08 3 2 1 31 273.787 2 ↓

Analogs

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Popular Name: 5-chloro-2-indolin-1-yl-benzenecarbothioamide 5-chloro-2-indolin-1-yl-benzenec…

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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) 4.13 8.94 -9.67 2 2 0 29 288.803 2 ↓

Analogs

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Popular Name: 5-chloro-2-indolin-1-yl-benzonitrile 5-chloro-2-indolin-1-yl-benzonit…

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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) 4.09 10.3 -6.59 0 2 0 27 254.72 1 ↓

Analogs

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Popular Name: 5-chloro-2-[(2R)-2-methylindolin-1-yl]benzamidine 5-chloro-2-[(2R)-2-methylindolin…

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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) 3.05 8.11 -29.35 4 3 1 55 286.786 2 ↓
Mid Mid (pH 6-8) 3.05 8.98 -4.74 3 3 0 53 285.778 2 ↓

Analogs

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Popular Name: 5-chloro-2-[(2S)-2-methylindolin-1-yl]benzamidine 5-chloro-2-[(2S)-2-methylindolin…

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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) 3.05 8.16 -30.02 4 3 1 55 286.786 2 ↓
Mid Mid (pH 6-8) 3.05 9 -4.79 3 3 0 53 285.778 2 ↓

Analogs

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Popular Name: 5-chloro-2-indolin-1-yl-benzamidine 5-chloro-2-indolin-1-yl-benzamidine

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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) 2.72 7.52 -29.57 4 3 1 55 272.759 2 ↓
Mid Mid (pH 6-8) 2.72 8.4 -4.96 3 3 0 53 271.751 2 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[(2R)-2-methylindolin-1-yl]benzamidine 5-chloro-N'-hydroxy-2-[(2R)-2-me…

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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) 2.98 7.94 -5.81 3 4 0 62 301.777 2 ↓
Lo Low (pH 4.5-6) 2.98 7.09 -26.72 4 4 1 63 302.785 2 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-[(2S)-2-methylindolin-1-yl]benzamidine 5-chloro-N'-hydroxy-2-[(2S)-2-me…

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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) 2.98 7.95 -5.8 3 4 0 62 301.777 2 ↓
Lo Low (pH 4.5-6) 2.98 7.16 -27.2 4 4 1 63 302.785 2 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-indolin-1-yl-benzamidine 5-chloro-N'-hydroxy-2-indolin-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) 2.65 6.46 -5.42 3 4 0 62 287.75 2 ↓
Lo Low (pH 4.5-6) 2.65 6.37 -30.39 4 4 1 63 288.758 2 ↓

Analogs

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Popular Name: 5-fluoro-2-indolin-1-yl-benzonitrile 5-fluoro-2-indolin-1-yl-benzonit…

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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) 3.58 9.86 -6.86 0 2 0 27 238.265 1 ↓

Analogs

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Popular Name: 2-(4-indolin-1-ylphenyl)ethanamine 2-(4-indolin-1-ylphenyl)ethanamine

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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 7.97 -48.63 3 2 1 31 239.342 3 ↓

Analogs

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Popular Name: 2-chloro-6-[(2R)-2-methylindolin-1-yl]benzenecarbothioamide 2-chloro-6-[(2R)-2-methylindolin…

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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) 4.44 9.65 -12.78 2 2 0 29 302.83 2 ↓

Analogs

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Popular Name: 2-chloro-6-[(2S)-2-methylindolin-1-yl]benzenecarbothioamide 2-chloro-6-[(2S)-2-methylindolin…

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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) 4.44 9.68 -12.91 2 2 0 29 302.83 2 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-[(2R)-2-methylindolin-1-yl]benzamidine 2-chloro-N'-hydroxy-6-[(2R)-2-me…

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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) 2.96 6.74 -7.39 3 4 0 62 301.777 2 ↓
Lo Low (pH 4.5-6) 2.96 6.84 -26.9 4 4 1 63 302.785 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[(2S)-2-methylindolin-1-yl]benzamidine 2-chloro-N'-hydroxy-6-[(2S)-2-me…

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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) 2.96 6.78 -6.78 3 4 0 62 301.777 2 ↓
Lo Low (pH 4.5-6) 2.96 6.75 -26.18 4 4 1 63 302.785 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-indolin-1-yl-benzamidine 2-chloro-N'-hydroxy-6-indolin-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) 2.63 6.02 -8.17 3 4 0 62 287.75 2 ↓
Lo Low (pH 4.5-6) 2.63 6.06 -28.31 4 4 1 63 288.758 2 ↓

Parameters Provided:

ring.id = 5439
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 = 5439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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