UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7450663
7450663
13958714
13958714

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Popular Name: 3-disec-butylamino-6-methyl-thiochromen-4-one 3-disec-butylamino-6-methyl-thio…

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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) 5.33 1.68 -8.21 0 2 0 20 303.471 5 ↓

Analogs

13958714
13958714
7450655
7450655

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Popular Name: 3-disec-butylamino-6-methyl-thiochromen-4-one 3-disec-butylamino-6-methyl-thio…

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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) 5.33 0.83 -7.73 0 2 0 20 303.471 5 ↓

Analogs

7450688
7450688
13958716
13958716

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Popular Name: 6-chloro-3-disec-butylamino-thiochromen-4-one 6-chloro-3-disec-butylamino-thio…

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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) 5.56 0.32 -7.49 0 2 0 20 323.889 5 ↓

Analogs

13958716
13958716
7450682
7450682

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Popular Name: 6-chloro-3-disec-butylamino-thiochromen-4-one 6-chloro-3-disec-butylamino-thio…

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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) 5.56 0.36 -7.47 0 2 0 20 323.889 5 ↓

Analogs

7450706
7450706
5075375
5075375
5075381
5075381
5075382
5075382

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Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-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) 5.45 -2.03 -7.97 0 2 0 20 378.335 1 ↓

Analogs

5075375
5075375
5075381
5075381
5075382
5075382

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Popular Name: 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromo-thiochromen-4-one 3-(3,4,4a,5,6,7,8,8a-octahydro-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) 5.45 -2.22 -7.05 0 2 0 20 378.335 1 ↓

Analogs

5202409
5202409
5202430
5202430

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Popular Name: 3-[(3S,5R)-3,5-dimethyl-1-piperidyl]-6-methyl-thiochromen-4-one 3-[(3S,5R)-3,5-dimethyl-1-piperi…

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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) 4.54 10.34 -8.56 0 2 0 20 287.428 1 ↓

Analogs

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Popular Name: 3-(4-benzylpiperazin-1-yl)-6-methoxy-thiochromen-4-one 3-(4-benzylpiperazin-1-yl)-6-met…

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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) 3.81 9.01 -12.8 0 4 0 33 366.486 4 ↓

Analogs

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Popular Name: 7-methoxy-4-oxo-thiochromene-3-carboxylic 7-methoxy-4-oxo-thiochromene-3-c…

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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) 1.99 6.38 -61.68 0 4 -1 66 235.24 2 ↓

Parameters Provided:

ring.id = 5458
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 = 5458 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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