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Analogs

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Popular Name: (4R)-N-(2-thienylmethyl)isothiochroman-4-amine (4R)-N-(2-thienylmethyl)isothioc…

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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 8.82 -40.51 2 1 1 17 262.423 3 ↓
Mid Mid (pH 6-8) 3.29 7.6 -3.19 1 1 0 12 261.415 3 ↓

Analogs

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Popular Name: (4S)-N-(2-thienylmethyl)isothiochroman-4-amine (4S)-N-(2-thienylmethyl)isothioc…

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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 8.82 -40.87 2 1 1 17 262.423 3 ↓
Mid Mid (pH 6-8) 3.29 8 -3.4 1 1 0 12 261.415 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-(2-thienyl)ethyl]…

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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 8.61 -36.33 2 1 1 17 276.45 3 ↓
Hi High (pH 8-9.5) 3.85 8.19 -3.52 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-(2-thienyl)ethyl]…

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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 9.3 -36.04 2 1 1 17 276.45 3 ↓
Hi High (pH 8-9.5) 3.85 8.22 -3.75 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-(2-thienyl)ethyl]…

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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 9.3 -36.03 2 1 1 17 276.45 3 ↓
Hi High (pH 8-9.5) 3.85 8.61 -3.03 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-(2-thienyl)ethyl]…

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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 8.63 -36.28 2 1 1 17 276.45 3 ↓
Hi High (pH 8-9.5) 3.85 8.58 -4.2 1 1 0 12 275.442 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-(5-chloro-2-thien…

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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) 4.65 9.24 -39.59 2 1 1 17 310.895 3 ↓
Hi High (pH 8-9.5) 4.65 8.81 -3.26 1 1 0 12 309.887 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-(5-chloro-2-thien…

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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) 4.65 9.92 -39.69 2 1 1 17 310.895 3 ↓
Hi High (pH 8-9.5) 4.65 8.85 -3.73 1 1 0 12 309.887 3 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-(5-chloro-2-thien…

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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) 4.65 9.92 -39.69 2 1 1 17 310.895 3 ↓
Hi High (pH 8-9.5) 4.65 9.24 -3.07 1 1 0 12 309.887 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-(5-chloro-2-thien…

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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) 4.65 9.25 -39.62 2 1 1 17 310.895 3 ↓
Hi High (pH 8-9.5) 4.65 9.2 -4.29 1 1 0 12 309.887 3 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]isothiochroman-4-amine (4S)-N-[(1S)-2-methyl-1-(2-thien…

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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) 4.59 10.68 -33.62 2 1 1 17 304.504 4 ↓
Hi High (pH 8-9.5) 4.59 9.8 -3.34 1 1 0 12 303.496 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]isothiochroman-4-amine (4S)-N-[(1R)-2-methyl-1-(2-thien…

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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) 4.59 10.43 -34.66 2 1 1 17 304.504 4 ↓
Hi High (pH 8-9.5) 4.59 9.35 -3.45 1 1 0 12 303.496 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]isothiochroman-4-amine (4R)-N-[(1S)-2-methyl-1-(2-thien…

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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) 4.59 10.47 -34.78 2 1 1 17 304.504 4 ↓
Hi High (pH 8-9.5) 4.59 10 -2.44 1 1 0 12 303.496 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]isothiochroman-4-amine (4R)-N-[(1R)-2-methyl-1-(2-thien…

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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) 4.59 10.62 -34.1 2 1 1 17 304.504 4 ↓
Hi High (pH 8-9.5) 4.59 9.85 -3.68 1 1 0 12 303.496 4 ↓

Analogs

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Popular Name: (3S)-3-[[(4R)-isothiochroman-4-yl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(4R)-isothiochroman-4-y…

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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) 2.99 9.84 -27.74 2 3 0 57 319.451 5 ↓
Hi High (pH 8-9.5) 2.99 8.65 -46.75 1 3 -1 52 318.443 5 ↓

Analogs

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Popular Name: (3S)-3-[[(4S)-isothiochroman-4-yl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(4S)-isothiochroman-4-y…

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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) 2.99 10.09 -28.22 2 3 0 57 319.451 5 ↓
Hi High (pH 8-9.5) 2.99 9.32 -42.55 1 3 -1 52 318.443 5 ↓

Analogs

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Popular Name: (3R)-3-[[(4R)-isothiochroman-4-yl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(4R)-isothiochroman-4-y…

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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) 2.99 10.11 -27.86 2 3 0 57 319.451 5 ↓
Hi High (pH 8-9.5) 2.99 9.14 -47.9 1 3 -1 52 318.443 5 ↓

Analogs

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Popular Name: (3R)-3-[[(4S)-isothiochroman-4-yl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(4S)-isothiochroman-4-y…

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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) 2.99 9.83 -27.9 2 3 0 57 319.451 5 ↓
Hi High (pH 8-9.5) 2.99 9.1 -46.36 1 3 -1 52 318.443 5 ↓

Parameters Provided:

ring.id = 550499
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 = 550499 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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