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Analogs

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Popular Name: (5S)-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5S)-2-pyrimidin-4-yl-5,6,7,8-te…

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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) -1.63 3.44 -59.34 3 5 1 79 228.279 1 ↓
Mid Mid (pH 6-8) -1.63 3.12 -9.19 2 5 0 78 227.271 1 ↓

Analogs

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Popular Name: (5R)-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5R)-2-pyrimidin-4-yl-5,6,7,8-te…

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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) -1.63 3.44 -59.39 3 5 1 79 228.279 1 ↓
Mid Mid (pH 6-8) -1.63 3.12 -10.11 2 5 0 78 227.271 1 ↓

Analogs

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Popular Name: (5R)-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydro-5H-quinazolin-5-amine (5R)-7,7-dimethyl-2-pyrimidin-4-…

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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) -0.74 4.3 -60 3 5 1 79 256.333 1 ↓
Mid Mid (pH 6-8) -0.74 3.98 -9.7 2 5 0 78 255.325 1 ↓

Analogs

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Popular Name: (5S)-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydro-5H-quinazolin-5-amine (5S)-7,7-dimethyl-2-pyrimidin-4-…

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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) -0.74 4.3 -60 3 5 1 79 256.333 1 ↓
Mid Mid (pH 6-8) -0.74 3.98 -8.8 2 5 0 78 255.325 1 ↓

Analogs

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Popular Name: (5R)-N-methyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5R)-N-methyl-2-pyrimidin-4-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) -0.28 5.18 -52.73 2 5 1 68 242.306 2 ↓
Mid Mid (pH 6-8) -0.28 3.86 -9.03 1 5 0 64 241.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-methyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5S)-N-methyl-2-pyrimidin-4-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) -0.28 5.18 -52.74 2 5 1 68 242.306 2 ↓
Mid Mid (pH 6-8) -0.28 4.11 -8.55 1 5 0 64 241.298 2 ↓

Analogs

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Popular Name: (5R)-N-ethyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5R)-N-ethyl-2-pyrimidin-4-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) 0.10 6.01 -51.21 2 5 1 68 256.333 3 ↓
Hi High (pH 8-9.5) 0.10 4.78 -8.81 1 5 0 64 255.325 3 ↓

Analogs

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Popular Name: (5S)-N-ethyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5S)-N-ethyl-2-pyrimidin-4-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) 0.10 6.01 -51.22 2 5 1 68 256.333 3 ↓
Hi High (pH 8-9.5) 0.10 5.06 -8.34 1 5 0 64 255.325 3 ↓

Analogs

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Popular Name: (5R)-N-propyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5R)-N-propyl-2-pyrimidin-4-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) 0.60 6.77 -52.07 2 5 1 68 270.36 4 ↓
Hi High (pH 8-9.5) 0.60 5.54 -8.68 1 5 0 64 269.352 4 ↓

Analogs

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Popular Name: (5S)-N-propyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine (5S)-N-propyl-2-pyrimidin-4-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) 0.60 6.77 -52.07 2 5 1 68 270.36 4 ↓
Hi High (pH 8-9.5) 0.60 5.82 -8.24 1 5 0 64 269.352 4 ↓

Analogs

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Popular Name: (5R)-N,7,7-trimethyl-2-pyrimidin-4-yl-6,8-dihydro-5H-quinazolin-5-amine (5R)-N,7,7-trimethyl-2-pyrimidin…

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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) 0.61 6.06 -53.18 2 5 1 68 270.36 2 ↓
Mid Mid (pH 6-8) 0.61 4.99 -8.15 1 5 0 64 269.352 2 ↓

Analogs

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Popular Name: (5S)-N,7,7-trimethyl-2-pyrimidin-4-yl-6,8-dihydro-5H-quinazolin-5-amine (5S)-N,7,7-trimethyl-2-pyrimidin…

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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) 0.61 6.06 -53.2 2 5 1 68 270.36 2 ↓
Mid Mid (pH 6-8) 0.61 4.73 -8.61 1 5 0 64 269.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-ethyl-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydro-5H-quinazolin-5-amine (5R)-N-ethyl-7,7-dimethyl-2-pyri…

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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 6.87 -51.46 2 5 1 68 284.387 3 ↓
Hi High (pH 8-9.5) 0.98 5.65 -8.41 1 5 0 64 283.379 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-ethyl-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydro-5H-quinazolin-5-amine (5S)-N-ethyl-7,7-dimethyl-2-pyri…

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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 6.87 -51.46 2 5 1 68 284.387 3 ↓
Hi High (pH 8-9.5) 0.98 5.92 -7.99 1 5 0 64 283.379 3 ↓

Analogs

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Popular Name: N-methyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-4-amine N-methyl-2-pyrimidin-4-yl-5,6,7,…

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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) 1.46 6.19 -10.72 1 5 0 64 241.298 2 ↓
Mid Mid (pH 6-8) 1.46 6.7 -24.24 2 5 1 65 242.306 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-4-amine N-propyl-2-pyrimidin-4-yl-5,6,7,…

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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) 2.33 7.77 -9.95 1 5 0 64 269.352 4 ↓
Mid Mid (pH 6-8) 2.33 8.28 -23.78 2 5 1 65 270.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-pyrimidin-4-yl-5,6,7,8-tetrahydroquinazolin-4-amine 2-pyrimidin-4-yl-5,6,7,8-tetrahy…

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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) 1.08 5.01 -10.67 2 5 0 78 227.271 1 ↓
Mid Mid (pH 6-8) 1.08 5.52 -25.2 3 5 1 79 228.279 1 ↓

Parameters Provided:

ring.id = 521558
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 = 521558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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