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ZINC Item

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48797088

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]methyl]phenol 2-bromo-6-[[[(1S)-1-(6,7-dihydro…

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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	6	-48.86	3	5	1	68	338.229	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.45	-51.8	1	5	-1	66	336.213	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	6.76	-41.35	2	5	0	70	337.221	4	↓ MOL2 SDF SMILES Flexibase

48797089

Analogs

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Popular Name: 2-bromo-6-[[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]methyl]phenol 2-bromo-6-[[[(1R)-1-(6,7-dihydro…

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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	6	-47.32	3	5	1	68	338.229	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.56	-51.89	1	5	-1	66	336.213	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	6.75	-36.19	2	5	0	70	337.221	4	↓ MOL2 SDF SMILES Flexibase

37318979

Analogs

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Popular Name: (1S)-N-[(3-bromo-4-methoxy-phenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethana (1S)-N-[(3-bromo-4-methoxy-pheny…

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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)	2.29	8.08	-51.78	2	5	1	57	352.256	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.8	-15.47	1	5	0	52	351.248	5	↓ MOL2 SDF SMILES Flexibase

37318980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(3-bromo-4-methoxy-phenyl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethana (1R)-N-[(3-bromo-4-methoxy-pheny…

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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)	2.29	8.08	-50.94	2	5	1	57	352.256	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.91	-15.99	1	5	0	52	351.248	5	↓ MOL2 SDF SMILES Flexibase

37318985

Analogs

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Popular Name: (1S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-iodophenyl)ethanamine (1S)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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	9.83	-45.9	2	4	1	47	383.257	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.93	-12.53	1	4	0	43	382.249	4	↓ MOL2 SDF SMILES Flexibase

37318986

Analogs

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Popular Name: (1R)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-iodophenyl)ethanamine (1R)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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	9.59	-45.83	2	4	1	47	383.257	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	9.01	-11.72	1	4	0	43	382.249	4	↓ MOL2 SDF SMILES Flexibase

37318987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-iodophenyl)ethanamine (1S)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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	9.6	-46.03	2	4	1	47	383.257	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.68	-11.21	1	4	0	43	382.249	4	↓ MOL2 SDF SMILES Flexibase

37318988

Analogs

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Popular Name: (1R)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-iodophenyl)ethanamine (1R)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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	9.83	-45.91	2	4	1	47	383.257	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8.8	-12.74	1	4	0	43	382.249	4	↓ MOL2 SDF SMILES Flexibase

37319015

Analogs

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Popular Name: (1R)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(m-tolyl)ethanamine (1R)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	2.48	9.15	-42.27	2	4	1	47	271.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.58	-12.17	1	4	0	43	270.38	4	↓ MOL2 SDF SMILES Flexibase

37319016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(m-tolyl)ethanamine (1S)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	2.48	9.39	-41.64	2	4	1	47	271.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.48	-12.63	1	4	0	43	270.38	4	↓ MOL2 SDF SMILES Flexibase

37319017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(m-tolyl)ethanamine (1R)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	2.48	9.39	-41.63	2	4	1	47	271.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.37	-12.86	1	4	0	43	270.38	4	↓ MOL2 SDF SMILES Flexibase

37319018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(m-tolyl)ethanamine (1S)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	2.48	9.16	-42.53	2	4	1	47	271.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	8.24	-11.58	1	4	0	43	270.38	4	↓ MOL2 SDF SMILES Flexibase

37319019

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propan-1-am (1S)-1-(3-bromophenyl)-N-[(1S)-1…

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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)	2.44	9.97	-44.63	2	4	1	47	350.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	9.18	-11.42	1	4	0	43	349.276	5	↓ MOL2 SDF SMILES Flexibase

37319020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propan-1-am (1R)-1-(3-bromophenyl)-N-[(1S)-1…

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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)	2.44	10.08	-40.05	2	4	1	47	350.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	9.31	-10.76	1	4	0	43	349.276	5	↓ MOL2 SDF SMILES Flexibase

37319021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propan-1-am (1S)-1-(3-bromophenyl)-N-[(1R)-1…

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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)	2.44	10.12	-39.96	2	4	1	47	350.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	9.15	-10.42	1	4	0	43	349.276	5	↓ MOL2 SDF SMILES Flexibase

37319022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propan-1-am (1R)-1-(3-bromophenyl)-N-[(1R)-1…

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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)	2.44	9.94	-44.67	2	4	1	47	350.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	9.08	-10.77	1	4	0	43	349.276	5	↓ MOL2 SDF SMILES Flexibase

37319023

Analogs

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Popular Name: (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamin (1S)-1-(6,7-dihydro-5H-pyrrolo[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)	3.39	9.39	-39.52	2	4	1	47	346.669	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.12	-12.55	1	4	0	43	345.661	4	↓ MOL2 SDF SMILES Flexibase

37319024

Analogs

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Popular Name: (1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamin (1R)-1-(6,7-dihydro-5H-pyrrolo[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)	3.39	9.39	-39.05	2	4	1	47	346.669	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.23	-12.95	1	4	0	43	345.661	4	↓ MOL2 SDF SMILES Flexibase

37319029

Analogs

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Popular Name: (1S)-1-(2-chloro-4-fluoro-phenyl)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl] (1S)-1-(2-chloro-4-fluoro-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)	2.83	9.25	-44.13	2	4	1	47	309.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	8.29	-11.4	1	4	0	43	308.788	4	↓ MOL2 SDF SMILES Flexibase

37319030

Analogs

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Popular Name: (1R)-1-(2-chloro-4-fluoro-phenyl)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl] (1R)-1-(2-chloro-4-fluoro-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)	2.83	9.02	-47.78	2	4	1	47	309.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	8.57	-10.34	1	4	0	43	308.788	4	↓ MOL2 SDF SMILES Flexibase

37319031

Analogs

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Popular Name: (1S)-1-(2-chloro-4-fluoro-phenyl)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl] (1S)-1-(2-chloro-4-fluoro-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)	2.83	9.03	-47.83	2	4	1	47	309.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	8.1	-10.26	1	4	0	43	308.788	4	↓ MOL2 SDF SMILES Flexibase

37319032

Analogs

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Popular Name: (1R)-1-(2-chloro-4-fluoro-phenyl)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl] (1R)-1-(2-chloro-4-fluoro-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)	2.83	9.27	-44.14	2	4	1	47	309.796	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	8.35	-11.44	1	4	0	43	308.788	4	↓ MOL2 SDF SMILES Flexibase

37319035

Analogs

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Popular Name: (1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3,4-dimethylphenyl)methyl]ethanamine (1S)-1-(6,7-dihydro-5H-pyrrolo[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)	2.32	9.34	-44.96	2	4	1	47	271.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	8.17	-13.49	1	4	0	43	270.38	4	↓ MOL2 SDF SMILES Flexibase

37319036

Analogs

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Popular Name: (1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3,4-dimethylphenyl)methyl]ethanamine (1R)-1-(6,7-dihydro-5H-pyrrolo[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)	2.32	9.34	-44.93	2	4	1	47	271.388	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	8.06	-13.06	1	4	0	43	270.38	4	↓ MOL2 SDF SMILES Flexibase

37319039

Analogs

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Popular Name: (1S)-1-(3-bromo-4-fluoro-phenyl)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]e (1S)-1-(3-bromo-4-fluoro-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)	2.96	9.38	-49.82	2	4	1	47	354.247	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.48	-13.07	1	4	0	43	353.239	4	↓ MOL2 SDF SMILES Flexibase

37319040

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Popular Name: (1R)-1-(3-bromo-4-fluoro-phenyl)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]e (1R)-1-(3-bromo-4-fluoro-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)	2.96	9.14	-51.03	2	4	1	47	354.247	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.57	-11.88	1	4	0	43	353.239	4	↓ MOL2 SDF SMILES Flexibase

37319041

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Popular Name: (1S)-1-(3-bromo-4-fluoro-phenyl)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]e (1S)-1-(3-bromo-4-fluoro-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)	2.96	9.15	-51.24	2	4	1	47	354.247	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.23	-11.52	1	4	0	43	353.239	4	↓ MOL2 SDF SMILES Flexibase

37319042

Analogs

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Popular Name: (1R)-1-(3-bromo-4-fluoro-phenyl)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]e (1R)-1-(3-bromo-4-fluoro-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)	2.96	9.37	-49.84	2	4	1	47	354.247	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	8.36	-13.41	1	4	0	43	353.239	4	↓ MOL2 SDF SMILES Flexibase

37319045

Analogs

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Popular Name: (1S)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-1-phenyl-propan-1-a (1S)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	2.80	9.77	-40.39	2	4	1	47	285.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	8.88	-11.47	1	4	0	43	284.407	5	↓ MOL2 SDF SMILES Flexibase

37319046

Analogs

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Popular Name: (1R)-N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-1-phenyl-propan-1-a (1R)-N-[(1S)-1-(6,7-dihydro-5H-p…

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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)	2.80	10.05	-36.19	2	4	1	47	285.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	9.14	-11.04	1	4	0	43	284.407	5	↓ MOL2 SDF SMILES Flexibase

37319047

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Popular Name: (1S)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-1-phenyl-propan-1-a (1S)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	2.80	9.53	-40.68	2	4	1	47	285.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	9.13	-11.79	1	4	0	43	284.407	5	↓ MOL2 SDF SMILES Flexibase

37319048

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Popular Name: (1R)-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methyl-1-phenyl-propan-1-a (1R)-N-[(1R)-1-(6,7-dihydro-5H-p…

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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)	2.80	9.74	-38.97	2	4	1	47	285.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	9.08	-11.77	1	4	0	43	284.407	5	↓ MOL2 SDF SMILES Flexibase

37319053

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Popular Name: 3-[(1S)-1-[[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]ethyl]benzonitrile 3-[(1S)-1-[[(1S)-1-(6,7-dihydro-…

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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)	1.79	9.11	-51.03	2	5	1	71	282.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	8.21	-14.49	1	5	0	67	281.363	4	↓ MOL2 SDF SMILES Flexibase

37319054

Analogs

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Popular Name: 3-[(1R)-1-[[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]ethyl]benzonitrile 3-[(1R)-1-[[(1S)-1-(6,7-dihydro-…

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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)	1.79	8.87	-52.91	2	5	1	71	282.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	8.3	-13.53	1	5	0	67	281.363	4	↓ MOL2 SDF SMILES Flexibase

37319055

Analogs

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Popular Name: 3-[(1S)-1-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]ethyl]benzonitrile 3-[(1S)-1-[[(1R)-1-(6,7-dihydro-…

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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)	1.79	8.87	-53.15	2	5	1	71	282.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	7.95	-13.65	1	5	0	67	281.363	4	↓ MOL2 SDF SMILES Flexibase

37319056

Analogs

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Popular Name: 3-[(1R)-1-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]ethyl]benzonitrile 3-[(1R)-1-[[(1R)-1-(6,7-dihydro-…

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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)	1.79	9.1	-51.12	2	5	1	71	282.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.79	8.08	-14.67	1	5	0	67	281.363	4	↓ MOL2 SDF SMILES Flexibase

37319057

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Popular Name: 4-[[[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]methyl]benzamide 4-[[[(1S)-1-(6,7-dihydro-5H-pyrr…

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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)	0.32	4.9	-56.98	4	6	1	90	286.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	3.62	-19.3	3	6	0	86	285.351	5	↓ MOL2 SDF SMILES Flexibase

37319058

Analogs

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Popular Name: 4-[[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]methyl]benzamide 4-[[[(1R)-1-(6,7-dihydro-5H-pyrr…

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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)	0.32	4.9	-57.99	4	6	1	90	286.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	3.73	-19.78	3	6	0	86	285.351	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 266117
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 = 266117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=266117&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "266117"        

    });
</script>

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