UCSF
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Analogs

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Popular Name: N,2-dimethyl-N-[(3-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N,2-dimethyl-N-[(3-methylsulfany…

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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) 2.12 9.23 -49.86 2 4 1 46 315.466 4 ↓
Hi High (pH 8-9.5) 2.12 7.86 -6.78 1 4 0 41 314.458 4 ↓

Analogs

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Popular Name: N-[(2-ethoxy-3-methoxy-phenyl)methyl]-N-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N-[(2-ethoxy-3-methoxy-phenyl)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) 1.82 8.34 -52.1 2 6 1 64 329.424 6 ↓
Hi High (pH 8-9.5) 1.82 6.99 -9.03 1 6 0 60 328.416 6 ↓

Analogs

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Popular Name: N-[(2,4-dichloro-6-methyl-phenyl)methyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N-[(2,4-dichloro-6-methyl-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) 3.12 7.8 -45.88 3 4 1 54 338.262 3 ↓

Analogs

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Popular Name: N4-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine N4-[[4-(trifluoromethoxy)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) 2.15 5.57 -46.41 5 6 1 90 340.329 5 ↓
Lo Low (pH 4.5-6) 2.15 6.02 -106.48 6 6 2 91 341.337 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-tert-butylphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N-[(1S)-1-(4-tert-butylphenyl)et…

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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) 3.64 9.59 -46.11 3 4 1 54 311.453 4 ↓
Hi High (pH 8-9.5) 3.64 8.23 -5.87 2 4 0 50 310.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-tert-butylphenyl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine N-[(1R)-1-(4-tert-butylphenyl)et…

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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) 3.64 9.59 -46.21 3 4 1 54 311.453 4 ↓
Hi High (pH 8-9.5) 3.64 8.23 -5.82 2 4 0 50 310.445 4 ↓

Parameters Provided:

ring.id = 29144
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 = 29144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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