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ZINC Item

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20900704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)azepane-1-carboxamide N-(5-methyl-6-oxo-benzo[b][1,4]b…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.78	10.9	-14.92	1	5	0	54	381.501	1	↓ MOL2 SDF SMILES Flexibase

20900706

Analogs

20900708

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-[[(2S)-tetrahydrofuran-2-yl]methyl]urea 1-(5-ethyl-6-oxo-benzo[b][1,4]be…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	7.46	-17	2	6	0	72	397.5	4	↓ MOL2 SDF SMILES Flexibase

20900708

Analogs

20900706

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-[[(2R)-tetrahydrofuran-2-yl]methyl]urea 1-(5-ethyl-6-oxo-benzo[b][1,4]be…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	7.51	-17.32	2	6	0	72	397.5	4	↓ MOL2 SDF SMILES Flexibase

20900710

Analogs

20900712

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]urea 3-(5-ethyl-6-oxo-benzo[b][1,4]be…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	10.5	-53.13	3	6	1	68	425.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	8.24	-16.89	2	6	0	66	424.57	5	↓ MOL2 SDF SMILES Flexibase

20900712

Analogs

20900710

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-ethyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]urea 3-(5-ethyl-6-oxo-benzo[b][1,4]be…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	10.01	-52.7	3	6	1	68	425.578	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	7.64	-17.79	2	6	0	66	424.57	5	↓ MOL2 SDF SMILES Flexibase

20900714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-benzyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-(2-pyridylmethyl)urea 1-(5-benzyl-6-oxo-benzo[b][1,4]b…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.94	11.4	-17.87	2	6	0	76	466.566	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.94	11.78	-52.22	3	6	1	77	467.574	5	↓ MOL2 SDF SMILES Flexibase

21540099

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyridylmethyl)acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	6.69	-18.53	1	6	0	77	376.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.08	-47.56	2	6	1	78	377.449	4	↓ MOL2 SDF SMILES Flexibase

21540101

Analogs

15736042

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-methoxyphenyl)-2-(5-oxopyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	7.75	-21.1	1	6	0	73	391.452	4	↓ MOL2 SDF SMILES Flexibase

21540103

Analogs

15736056

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-methoxyphenyl)-2-(5-oxopyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	7.73	-19.19	1	6	0	73	391.452	4	↓ MOL2 SDF SMILES Flexibase

21540106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-bromophenyl)-2-(5-oxopyrido…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	9.2	-14.54	1	5	0	64	440.322	3	↓ MOL2 SDF SMILES Flexibase

21540109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-chlorophenyl)-2-(5-oxopyrid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	9.07	-14.78	1	5	0	64	395.871	3	↓ MOL2 SDF SMILES Flexibase

21540111

Analogs

15736038

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-chlorophenyl)-2-(5-oxopyrid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	8.95	-17.28	1	5	0	64	395.871	3	↓ MOL2 SDF SMILES Flexibase

21540113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2,4-dimethoxy-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(5-chloro-2,4-dimethoxy-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	7.74	-19.26	1	7	0	82	455.923	5	↓ MOL2 SDF SMILES Flexibase

21540114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-chloro-2-methyl-phenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	9.76	-16.65	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(5-chloro-2-methyl-phenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	9.75	-17.67	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[2-(4-chlorophenyl)ethyl]-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	9.83	-18.82	1	5	0	64	423.925	5	↓ MOL2 SDF SMILES Flexibase

21540120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-cyclopentyl-2-(5-oxopyrido[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	7.74	-16.69	1	5	0	64	353.447	3	↓ MOL2 SDF SMILES Flexibase

21540122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-difluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,4-difluorophenyl)-2-(5-oxop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	8.73	-18.7	1	5	0	64	397.406	3	↓ MOL2 SDF SMILES Flexibase

21540124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,5-dimethoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3,5-dimethoxyphenyl)-2-(5-oxo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	7.08	-20.4	1	7	0	82	421.478	5	↓ MOL2 SDF SMILES Flexibase

21540125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	8.56	-22.87	1	7	0	82	449.532	7	↓ MOL2 SDF SMILES Flexibase

21540127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,6-dimethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,6-dimethylphenyl)-2-(5-oxop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	9.71	-17.58	1	5	0	64	389.48	3	↓ MOL2 SDF SMILES Flexibase

21540129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-fluorophenyl)-2-(5-oxopyrid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	8.54	-15.41	1	5	0	64	379.416	3	↓ MOL2 SDF SMILES Flexibase

21540131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-fluorophenyl)-2-(5-oxopyrid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	8.5	-20.36	1	5	0	64	379.416	3	↓ MOL2 SDF SMILES Flexibase

21540133

Analogs

15736055

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-fluorophenyl)-2-(5-oxopyrid…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	8.49	-17.97	1	5	0	64	379.416	3	↓ MOL2 SDF SMILES Flexibase

21540135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[(4-methoxyphenyl)methyl]-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	7.97	-21.42	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase

21540137

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(3-phenylpropyl)acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	10.06	-17.39	1	5	0	64	403.507	6	↓ MOL2 SDF SMILES Flexibase

21540139

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(4-bromo-2-fluoro-phenyl)-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	9.29	-18.39	1	5	0	64	458.312	3	↓ MOL2 SDF SMILES Flexibase

21540141

Analogs

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Popular Name: N-(o-tolyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(o-tolyl)-2-(5-oxopyrido[2,3-b…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	9.24	-16.89	1	5	0	64	375.453	3	↓ MOL2 SDF SMILES Flexibase

21540143

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-chloro-4-methyl-phenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	9.58	-19.18	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540144

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,5-dimethylphenyl)-2-(5-oxop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	9.93	-16.97	1	5	0	64	389.48	3	↓ MOL2 SDF SMILES Flexibase

21540146

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,5-dimethoxyphenyl)-2-(5-oxo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	7.16	-19.63	1	7	0	82	421.478	5	↓ MOL2 SDF SMILES Flexibase

21540148

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(1R)-1-phenylethyl]acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	9.4	-16.81	1	5	0	64	389.48	4	↓ MOL2 SDF SMILES Flexibase

21540150

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[(1S)-1-phenylethyl]acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	9.4	-16.12	1	5	0	64	389.48	4	↓ MOL2 SDF SMILES Flexibase

21540152

Analogs

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Popular Name: N-(3-morpholinopropyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-morpholinopropyl)-2-(5-oxop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	4.82	-18.23	1	7	0	76	412.515	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	7.15	-55.59	2	7	1	78	413.523	6	↓ MOL2 SDF SMILES Flexibase

21540153

Analogs

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Popular Name: N-(2-chloro-4-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-chloro-4-methyl-phenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	9.85	-19.19	1	5	0	64	409.898	3	↓ MOL2 SDF SMILES Flexibase

21540155

Analogs

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Popular Name: N-(m-tolylmethyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(m-tolylmethyl)-2-(5-oxopyrido…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	9.2	-15.81	1	5	0	64	389.48	4	↓ MOL2 SDF SMILES Flexibase

21540158

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	7.39	-22.47	1	7	0	84	410.499	6	↓ MOL2 SDF SMILES Flexibase

21540160

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3,5-dimethylphenyl)-2-(5-oxop…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.36	9.76	-17.63	1	5	0	64	389.48	3	↓ MOL2 SDF SMILES Flexibase

21540162

Analogs

8605733

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2-ethyl-6-methyl-phenyl)-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	10.6	-16.97	1	5	0	64	403.507	4	↓ MOL2 SDF SMILES Flexibase

21540164

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[(2-methoxyphenyl)methyl]-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	7.92	-16.9	1	6	0	73	405.479	5	↓ MOL2 SDF SMILES Flexibase

21540167

Analogs

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Popular Name: N-(3-ethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(3-ethylphenyl)-2-(5-oxopyrido…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.43	9.87	-17.58	1	5	0	64	389.48	4	↓ MOL2 SDF SMILES Flexibase

21540170

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(2,3-dihydro-1,4-benzodioxin-6…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	7.69	-24.91	1	7	0	82	419.462	3	↓ MOL2 SDF SMILES Flexibase

21540171

Analogs

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Popular Name: N-[2-(1H-indol-3-yl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[2-(1H-indol-3-yl)ethyl]-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	9.36	-22.75	2	6	0	80	428.517	5	↓ MOL2 SDF SMILES Flexibase

21540173

Analogs

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Popular Name: N-(1-benzyl-4-piperidyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(1-benzyl-4-piperidyl)-2-(5-ox…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	11.73	-54.08	2	6	1	68	459.595	5	↓ MOL2 SDF SMILES Flexibase

21540175

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-thienylmethyl)acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.65	-15.95	1	5	0	64	381.482	4	↓ MOL2 SDF SMILES Flexibase

21540177

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-(5-chloro-2-methoxy-phenyl)-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	8.38	-17.32	1	6	0	73	425.897	4	↓ MOL2 SDF SMILES Flexibase

21540179

Analogs

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Popular Name: N-[2-(1-cyclohexenyl)ethyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[2-(1-cyclohexenyl)ethyl]-2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	9.54	-16.94	1	5	0	64	393.512	5	↓ MOL2 SDF SMILES Flexibase

21540181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[(1S)-1-methyl-3-phenyl-propyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.49	11.11	-17.41	1	5	0	64	417.534	6	↓ MOL2 SDF SMILES Flexibase

21540184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide N-[(1R)-1-methyl-3-phenyl-propyl…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.49	11.11	-17.28	1	5	0	64	417.534	6	↓ MOL2 SDF SMILES Flexibase

21540185

Analogs

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Popular Name: 2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide 2-(5-oxopyrido[2,3-b][1,5]benzot…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	4.17	-28.97	3	8	0	124	468.56	6	↓ MOL2 SDF SMILES Flexibase

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SQL Query Was

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