UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20899054
20899054
20899316
20899316
20899318
20899318

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Popular Name: 5-[(2S)-2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-pyrimidine-2, 5-[(2S)-2-(4-ethoxyphenyl)-2,3-d…

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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) 2.91 9.48 -17.4 1 7 0 82 437.521 3 ↓
Hi High (pH 8-9.5) 3.25 9.47 -41.53 1 7 -1 88 436.513 4 ↓

Analogs

20899316
20899316
20899318
20899318
20899052
20899052

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Popular Name: 5-[(2R)-2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-pyrimidine-2, 5-[(2R)-2-(4-ethoxyphenyl)-2,3-d…

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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) 2.91 9.46 -17.36 1 7 0 82 437.521 3 ↓
Hi High (pH 8-9.5) 3.25 9.44 -41.55 1 7 -1 88 436.513 4 ↓

Analogs

20899058
20899058
20899320
20899320
20899322
20899322
15670680
15670680
15670681
15670681

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Popular Name: 6-hydroxy-5-[(2S)-2-(4-isopropylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethyl-pyrimidine 6-hydroxy-5-[(2S)-2-(4-isopropyl…

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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) 3.99 11.19 -16.03 1 6 0 73 435.549 2 ↓
Hi High (pH 8-9.5) 4.33 11.17 -42.13 1 6 -1 79 434.541 3 ↓

Analogs

20899320
20899320
20899322
20899322
20899056
20899056
15670680
15670680

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Popular Name: 6-hydroxy-5-[(2R)-2-(4-isopropylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethyl-pyrimidine 6-hydroxy-5-[(2R)-2-(4-isopropyl…

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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) 3.99 11.17 -16.04 1 6 0 73 435.549 2 ↓
Hi High (pH 8-9.5) 4.33 11.15 -42.16 1 6 -1 79 434.541 3 ↓

Analogs

20899062
20899062
20899327
20899327
20899329
20899329

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Popular Name: 5-[(2R)-2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-pyrimidine-2,4 5-[(2R)-2-(4-bromophenyl)-2,3-di…

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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 9.86 -16.15 1 6 0 73 472.364 1 ↓
Hi High (pH 8-9.5) 3.63 9.85 -38.29 1 6 -1 79 471.356 2 ↓

Analogs

20899327
20899327
20899329
20899329
20899060
20899060

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Popular Name: 5-[(2S)-2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-pyrimidine-2,4 5-[(2S)-2-(4-bromophenyl)-2,3-di…

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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 9.88 -16.18 1 6 0 73 472.364 1 ↓
Hi High (pH 8-9.5) 3.63 9.88 -38.29 1 6 -1 79 471.356 2 ↓

Analogs

20899074
20899074
20899347
20899347
20899348
20899348

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Popular Name: 5-[(2R)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-pyrimidine-2, 5-[(2R)-2-(4-fluorophenyl)-2,3-d…

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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) 2.64 9.3 -16.63 1 6 0 73 411.458 1 ↓
Hi High (pH 8-9.5) 2.98 9.29 -38.19 1 6 -1 79 410.45 2 ↓

Analogs

20899347
20899347
20899348
20899348
20899072
20899072

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Popular Name: 5-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-pyrimidine-2, 5-[(2S)-2-(4-fluorophenyl)-2,3-d…

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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) 2.64 9.33 -16.68 1 6 0 73 411.458 1 ↓
Hi High (pH 8-9.5) 2.98 9.32 -38.16 1 6 -1 79 410.45 2 ↓

Analogs

20899078
20899078

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Popular Name: 6-hydroxy-5-[(2R)-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethyl-pyrimidine-2 6-hydroxy-5-[(2R)-2-(4-hydroxyph…

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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 6.36 -19.69 2 7 0 93 409.467 1 ↓
Hi High (pH 8-9.5) 2.34 6.35 -45.02 2 7 -1 99 408.459 2 ↓

Analogs

20899076
20899076

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Popular Name: 6-hydroxy-5-[(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethyl-pyrimidine-2 6-hydroxy-5-[(2S)-2-(4-hydroxyph…

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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 6.39 -19.68 2 7 0 93 409.467 1 ↓
Hi High (pH 8-9.5) 2.34 6.38 -45 2 7 -1 99 408.459 2 ↓

Analogs

20899082
20899082
20899350
20899350
20899352
20899352

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Popular Name: 6-hydroxy-1,3-dimethyl-5-[(2R)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4- 6-hydroxy-1,3-dimethyl-5-[(2R)-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) 2.41 9.91 -22.28 1 9 0 119 438.465 2 ↓
Hi High (pH 8-9.5) 2.75 9.9 -41.69 1 9 -1 125 437.457 3 ↓

Analogs

20899350
20899350
20899352
20899352
20899080
20899080

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Popular Name: 6-hydroxy-1,3-dimethyl-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4- 6-hydroxy-1,3-dimethyl-5-[(2S)-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) 2.41 9.91 -22.32 1 9 0 119 438.465 2 ↓
Hi High (pH 8-9.5) 2.75 9.9 -41.75 1 9 -1 125 437.457 3 ↓

Analogs

20899086
20899086

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Popular Name: 6-hydroxy-5-[(2R)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethyl-pyrimidine-2 6-hydroxy-5-[(2R)-2-(3-hydroxyph…

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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) 1.97 6.37 -19.38 2 7 0 93 409.467 1 ↓
Hi High (pH 8-9.5) 2.32 6.36 -43.47 2 7 -1 99 408.459 2 ↓

Analogs

20899084
20899084

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Popular Name: 6-hydroxy-5-[(2S)-2-(3-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethyl-pyrimidine-2 6-hydroxy-5-[(2S)-2-(3-hydroxyph…

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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) 1.97 6.37 -19.38 2 7 0 93 409.467 1 ↓
Hi High (pH 8-9.5) 2.32 6.36 -43.47 2 7 -1 99 408.459 2 ↓

Analogs

20899094
20899094
20899100
20899100
20899102
20899102

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Popular Name: 3-allyl-6-hydroxy-5-[(2S)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimid 3-allyl-6-hydroxy-5-[(2S)-2-(3,4…

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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) 2.68 9.04 -11.95 2 9 0 112 495.557 6 ↓
Hi High (pH 8-9.5) 3.03 7.72 -42.95 2 9 -1 118 494.549 7 ↓

Analogs

20899100
20899100
20899102
20899102
20899092
20899092

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Popular Name: 3-allyl-6-hydroxy-5-[(2R)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimid 3-allyl-6-hydroxy-5-[(2R)-2-(3,4…

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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) 2.68 7.73 -21.11 2 9 0 112 495.557 6 ↓
Hi High (pH 8-9.5) 3.03 7.71 -43.28 2 9 -1 118 494.549 7 ↓

Analogs

20899102
20899102
20899092
20899092
20899094
20899094

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Popular Name: 3-allyl-6-hydroxy-5-[(2S)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H 3-allyl-6-hydroxy-5-[(2S)-2-(4-h…

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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) 2.41 5.76 -21.81 3 9 0 123 481.53 5 ↓
Hi High (pH 8-9.5) 2.75 5.73 -45.21 3 9 -1 129 480.522 6 ↓

Analogs

20899092
20899092
20899094
20899094
20899100
20899100

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Popular Name: 3-allyl-6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H 3-allyl-6-hydroxy-5-[(2R)-2-(4-h…

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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) 2.41 5.73 -21.73 3 9 0 123 481.53 5 ↓
Hi High (pH 8-9.5) 2.75 5.72 -44.97 3 9 -1 129 480.522 6 ↓

Analogs

20899106
20899106

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Popular Name: 3-allyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1H-pyrimidine-2,4- 3-allyl-5-[(2R)-2-(4-chloropheny…

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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) 3.73 9.07 -16.41 2 6 0 84 439.924 3 ↓
Hi High (pH 8-9.5) 4.07 9.06 -38.99 2 6 -1 90 438.916 4 ↓

Analogs

20899104
20899104

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Popular Name: 3-allyl-5-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1H-pyrimidine-2,4- 3-allyl-5-[(2S)-2-(4-chloropheny…

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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) 3.73 9.09 -16.47 2 6 0 84 439.924 3 ↓
Hi High (pH 8-9.5) 4.07 9.08 -39.22 2 6 -1 90 438.916 4 ↓

Analogs

20899110
20899110

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Popular Name: 3-allyl-5-[(2R)-2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1H-pyrimidine-2,4-d 3-allyl-5-[(2R)-2-(4-bromophenyl…

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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) 3.86 9.17 -16.4 2 6 0 84 484.375 3 ↓
Hi High (pH 8-9.5) 4.21 9.16 -38.96 2 6 -1 90 483.367 4 ↓

Analogs

20899108
20899108

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Popular Name: 3-allyl-5-[(2S)-2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1H-pyrimidine-2,4-d 3-allyl-5-[(2S)-2-(4-bromophenyl…

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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) 3.86 9.2 -16.4 2 6 0 84 484.375 3 ↓
Hi High (pH 8-9.5) 4.21 9.19 -39.16 2 6 -1 90 483.367 4 ↓

Analogs

20899139
20899139

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Popular Name: 3-butyl-6-hydroxy-5-[(2R)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine-2,4-d 3-butyl-6-hydroxy-5-[(2R)-2-(3-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) 3.78 11.6 -11.52 2 9 0 130 466.519 5 ↓
Hi High (pH 8-9.5) 4.30 10.09 -44.16 1 9 -1 136 465.511 6 ↓

Analogs

20899138
20899138

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Popular Name: 3-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine-2,4-d 3-butyl-6-hydroxy-5-[(2S)-2-(3-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) 3.78 11.6 -11.63 2 9 0 130 466.519 5 ↓
Hi High (pH 8-9.5) 4.30 10.1 -44.41 1 9 -1 136 465.511 6 ↓

Analogs

20899318
20899318
20899052
20899052
20899054
20899054

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Popular Name: 5-[(2S)-2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4 5-[(2S)-2-(4-ethoxyphenyl)-2,3-d…

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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 7.25 -17.8 2 7 0 93 423.494 3 ↓
Hi High (pH 8-9.5) 3.18 7.22 -41.54 2 7 -1 99 422.486 4 ↓

Analogs

20899052
20899052
20899054
20899054
20899316
20899316

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2R)-2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4 5-[(2R)-2-(4-ethoxyphenyl)-2,3-d…

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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 7.26 -17.83 2 7 0 93 423.494 3 ↓
Hi High (pH 8-9.5) 3.18 7.24 -41.63 2 7 -1 99 422.486 4 ↓

Analogs

20899322
20899322
20899056
20899056
20899058
20899058
15670680
15670680

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Popular Name: 6-hydroxy-5-[(2S)-2-(4-isopropylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1H-pyrimidine- 6-hydroxy-5-[(2S)-2-(4-isopropyl…

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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) 3.92 8.95 -16.47 2 6 0 84 421.522 2 ↓
Hi High (pH 8-9.5) 4.26 8.94 -42.12 2 6 -1 90 420.514 3 ↓

Analogs

20899056
20899056
20899058
20899058
20899320
20899320

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Popular Name: 6-hydroxy-5-[(2R)-2-(4-isopropylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1H-pyrimidine- 6-hydroxy-5-[(2R)-2-(4-isopropyl…

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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) 3.92 8.97 -16.48 2 6 0 84 421.522 2 ↓
Hi High (pH 8-9.5) 4.26 8.95 -42.21 2 6 -1 90 420.514 3 ↓

Analogs

20899325
20899325
21149779
21149779
21149783
21149783
9129984
9129984
9129985
9129985

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Popular Name: 6-hydroxy-5-[(2S)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1 6-hydroxy-5-[(2S)-2-(4-hydroxy-3…

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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) 1.76 4.2 -21.66 3 9 0 123 455.492 3 ↓
Hi High (pH 8-9.5) 2.11 4.19 -44.38 3 9 -1 129 454.484 4 ↓

Analogs

21149779
21149779
21149783
21149783
20899323
20899323
9129984
9129984
9129985
9129985

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Popular Name: 6-hydroxy-5-[(2R)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-3-methyl-1 6-hydroxy-5-[(2R)-2-(4-hydroxy-3…

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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) 1.76 4.19 -21.8 3 9 0 123 455.492 3 ↓
Hi High (pH 8-9.5) 2.11 4.18 -44.46 3 9 -1 129 454.484 4 ↓

Analogs

20899329
20899329
20899060
20899060
20899062
20899062

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Popular Name: 5-[(2R)-2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4- 5-[(2R)-2-(4-bromophenyl)-2,3-di…

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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) 3.22 7.65 -16.61 2 6 0 84 458.337 1 ↓
Hi High (pH 8-9.5) 3.56 7.62 -38.47 2 6 -1 90 457.329 2 ↓

Analogs

20899060
20899060
20899062
20899062
20899327
20899327

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Popular Name: 5-[(2S)-2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4- 5-[(2S)-2-(4-bromophenyl)-2,3-di…

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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) 3.22 7.62 -16.66 2 6 0 84 458.337 1 ↓
Hi High (pH 8-9.5) 3.56 7.61 -38.43 2 6 -1 90 457.329 2 ↓

Analogs

20899337
20899337
26599789
26599789
26599792
26599792

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Popular Name: 5-[(2S)-2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4 5-[(2S)-2-(2-ethoxyphenyl)-2,3-d…

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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) 2.79 7.28 -18.05 2 7 0 93 423.494 3 ↓
Hi High (pH 8-9.5) 3.14 7.25 -46.25 2 7 -1 99 422.486 4 ↓

Analogs

26599789
26599789
26599792
26599792
20899335
20899335

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Popular Name: 5-[(2R)-2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4 5-[(2R)-2-(2-ethoxyphenyl)-2,3-d…

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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) 2.79 7.5 -17.08 2 7 0 93 423.494 3 ↓
Hi High (pH 8-9.5) 3.14 7.47 -45.51 2 7 -1 99 422.486 4 ↓

Analogs

20899341
20899341

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Popular Name: 6-hydroxy-3-methyl-5-[(2R)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine-2,4- 6-hydroxy-3-methyl-5-[(2R)-2-(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) 2.37 7.69 -20.38 2 9 0 130 424.438 2 ↓
Hi High (pH 8-9.5) 2.71 7.67 -36.59 2 9 -1 136 423.43 3 ↓

Analogs

20899339
20899339

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Popular Name: 6-hydroxy-3-methyl-5-[(2S)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine-2,4- 6-hydroxy-3-methyl-5-[(2S)-2-(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) 2.37 7.67 -20.48 2 9 0 130 424.438 2 ↓
Hi High (pH 8-9.5) 2.71 7.66 -36.54 2 9 -1 136 423.43 3 ↓

Analogs

20899348
20899348
20899072
20899072
20899074
20899074

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Popular Name: 5-[(2R)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4 5-[(2R)-2-(4-fluorophenyl)-2,3-d…

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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) 2.57 7.09 -17.12 2 6 0 84 397.431 1 ↓
Hi High (pH 8-9.5) 2.92 7.06 -38.34 2 6 -1 90 396.423 2 ↓

Analogs

20899072
20899072
20899074
20899074
20899347
20899347

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Popular Name: 5-[(2S)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-3-methyl-1H-pyrimidine-2,4 5-[(2S)-2-(4-fluorophenyl)-2,3-d…

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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) 2.57 7.07 -17.12 2 6 0 84 397.431 1 ↓
Hi High (pH 8-9.5) 2.92 7.06 -38.31 2 6 -1 90 396.423 2 ↓

Analogs

20899352
20899352
20899080
20899080
20899082
20899082

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Popular Name: 6-hydroxy-3-methyl-5-[(2R)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine-2,4- 6-hydroxy-3-methyl-5-[(2R)-2-(3-…

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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) 2.34 7.67 -22.8 2 9 0 130 424.438 2 ↓
Hi High (pH 8-9.5) 2.69 7.66 -41.9 2 9 -1 136 423.43 3 ↓

Analogs

20899080
20899080
20899082
20899082
20899350
20899350

Draw Identity 99% 90% 80% 70%

Popular Name: 6-hydroxy-3-methyl-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1H-pyrimidine-2,4- 6-hydroxy-3-methyl-5-[(2S)-2-(3-…

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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) 2.34 7.67 -22.88 2 9 0 130 424.438 2 ↓
Hi High (pH 8-9.5) 2.69 7.66 -41.87 2 9 -1 136 423.43 3 ↓

Parameters Provided:

ring.id = 81694
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 = 81694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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