UCSF
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Analogs

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Popular Name: 5-chloro-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiadiazole 5-chloro-4-(1,3,4,5-tetrahydro-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) 3.28 7.58 -35.14 1 3 1 30 280.804 2 ↓
Mid Mid (pH 6-8) 3.28 5.5 -5.51 0 3 0 29 279.796 2 ↓

Analogs

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Popular Name: 4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiadiazol-5-amine 4-(1,3,4,5-tetrahydro-2-benzazep…

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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) 2.09 5.18 -41.92 3 4 1 56 261.374 2 ↓
Mid Mid (pH 6-8) 2.09 3.09 -9.9 2 4 0 55 260.366 2 ↓

Analogs

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Popular Name: N-methyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiadiazol-5-amine N-methyl-4-(1,3,4,5-tetrahydro-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 6.38 -39.33 2 4 1 42 275.401 3 ↓
Mid Mid (pH 6-8) 2.46 4.3 -8.66 1 4 0 41 274.393 3 ↓

Analogs

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Popular Name: N-ethyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiadiazol-5-amine N-ethyl-4-(1,3,4,5-tetrahydro-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) 2.84 7.21 -38.37 2 4 1 42 289.428 4 ↓
Mid Mid (pH 6-8) 2.84 5.13 -7.91 1 4 0 41 288.42 4 ↓

Analogs

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Popular Name: N-propyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiadiazol-5-amine N-propyl-4-(1,3,4,5-tetrahydro-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) 3.34 7.97 -38.64 2 4 1 42 303.455 5 ↓
Mid Mid (pH 6-8) 3.34 5.89 -7.68 1 4 0 41 302.447 5 ↓

Analogs

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Popular Name: [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)thiadiazol-5-yl]hydrazine [4-(1,3,4,5-tetrahydro-2-benzaze…

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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) 1.85 4.94 -42.28 4 5 1 68 276.389 3 ↓
Mid Mid (pH 6-8) 1.85 2.87 -10.34 3 5 0 67 275.381 3 ↓
Lo Low (pH 4.5-6) 1.85 4.76 -124.24 5 5 2 70 277.397 3 ↓

Parameters Provided:

ring.id = 314620
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 = 314620 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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