UCSF
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Analogs

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Popular Name: (8R,9S)-N8-(cyclopropylmethyl)-N8-ethyl-N9-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8R,9S)-N8-(cyclopropylmethyl)-N…

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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 10.57 -34.35 2 2 1 16 273.444 5 ↓
Hi High (pH 8-9.5) 3.72 8.57 -1.59 1 2 0 15 272.436 5 ↓

Analogs

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Popular Name: (8S,9S)-N8-(cyclopropylmethyl)-N8-ethyl-N9-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8S,9S)-N8-(cyclopropylmethyl)-N…

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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 9.67 -31.81 2 2 1 16 273.444 5 ↓
Hi High (pH 8-9.5) 3.72 8.65 -1.29 1 2 0 15 272.436 5 ↓

Analogs

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Popular Name: (5R,6S)-N6-(cyclopropylmethyl)-N5,N6-diethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6S)-N6-(cyclopropylmethyl)-N…

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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) 4.10 11.17 -35.15 2 2 1 16 287.471 6 ↓
Hi High (pH 8-9.5) 4.10 9.47 -1.34 1 2 0 15 286.463 6 ↓
Lo Low (pH 4.5-6) 4.10 11.63 -107.45 3 2 2 21 288.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-N6-(cyclopropylmethyl)-N5,N6-diethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6S)-N6-(cyclopropylmethyl)-N…

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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) 4.10 10.71 -29.94 2 2 1 16 287.471 6 ↓
Hi High (pH 8-9.5) 4.10 8.64 -0.97 1 2 0 15 286.463 6 ↓
Lo Low (pH 4.5-6) 4.10 11.4 -112.8 3 2 2 21 288.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-N6-(cyclopropylmethyl)-N5,N6-diethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5R,6R)-N6-(cyclopropylmethyl)-N…

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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) 4.10 10.54 -31.96 2 2 1 16 287.471 6 ↓
Hi High (pH 8-9.5) 4.10 9.48 -1.15 1 2 0 15 286.463 6 ↓
Lo Low (pH 4.5-6) 4.10 11.4 -111.38 3 2 2 21 288.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-N6-(cyclopropylmethyl)-N5,N6-diethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diamine (5S,6R)-N6-(cyclopropylmethyl)-N…

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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) 4.10 10.92 -30.26 2 2 1 16 287.471 6 ↓
Hi High (pH 8-9.5) 4.10 9.24 -1.14 1 2 0 15 286.463 6 ↓
Lo Low (pH 4.5-6) 4.10 11.22 -108.09 3 2 2 21 288.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-N8-(cyclopropylmethyl)-N8-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8R,9S)-N8-(cyclopropylmethyl)-N…

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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) 1.47 8.99 -117.78 4 2 2 32 260.425 4 ↓
Hi High (pH 8-9.5) 1.47 6.93 -1.51 2 2 0 29 258.409 4 ↓
Mid Mid (pH 6-8) 1.47 8.96 -34.05 3 2 1 30 259.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N8-(cyclopropylmethyl)-N8-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-8,9-diamine (8S,9S)-N8-(cyclopropylmethyl)-N…

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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) 1.47 8.92 -122.33 4 2 2 32 260.425 4 ↓
Hi High (pH 8-9.5) 1.47 7.18 -1.53 2 2 0 29 258.409 4 ↓
Mid Mid (pH 6-8) 1.47 8.69 -31.37 3 2 1 30 259.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-8-[cyclopropylmethyl(ethyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8R,9S)-8-[cyclopropylmethyl(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) 3.17 8.56 -32.51 2 2 1 25 260.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-8-[cyclopropylmethyl(ethyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol (8S,9S)-8-[cyclopropylmethyl(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) 3.17 8.36 -31.04 2 2 1 25 260.401 4 ↓

Parameters Provided:

ring.id = 325050
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 = 325050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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