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ZINC Item

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69740508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-methylphenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2R)-1-(3-methylphenoxy)-3-[[(6R…

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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)	1.11	5.38	-59.19	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.25	-11.51	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69740509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-methylphenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2S)-1-(3-methylphenoxy)-3-[[(6R…

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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)	1.11	5.44	-58.85	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.22	-11.64	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69740510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3-methylphenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2R)-1-(3-methylphenoxy)-3-[[(6S…

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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)	1.11	5.38	-58.99	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.23	-11.91	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69740511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3-methylphenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2S)-1-(3-methylphenoxy)-3-[[(6S…

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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)	1.11	5.44	-59	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.2	-11.99	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69741016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methoxyphenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propa (2R)-1-(4-methoxyphenoxy)-3-[[(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)	0.74	3.99	-60.84	3	7	1	86	319.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.85	-12.43	2	7	0	81	318.377	7	↓ MOL2 SDF SMILES Flexibase

69741018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methoxyphenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propa (2S)-1-(4-methoxyphenoxy)-3-[[(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)	0.74	4.03	-60.61	3	7	1	86	319.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.83	-12.61	2	7	0	81	318.377	7	↓ MOL2 SDF SMILES Flexibase

69741020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methoxyphenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propa (2R)-1-(4-methoxyphenoxy)-3-[[(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)	0.74	3.99	-60.62	3	7	1	86	319.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.83	-12.84	2	7	0	81	318.377	7	↓ MOL2 SDF SMILES Flexibase

69741023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methoxyphenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propa (2S)-1-(4-methoxyphenoxy)-3-[[(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)	0.74	4.03	-60.69	3	7	1	86	319.385	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	2.81	-12.92	2	7	0	81	318.377	7	↓ MOL2 SDF SMILES Flexibase

69769931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3,5-dimethylphenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pr (2R)-1-(3,5-dimethylphenoxy)-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)	1.51	6.04	-59.16	3	6	1	77	317.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.89	-11.51	2	6	0	72	316.405	6	↓ MOL2 SDF SMILES Flexibase

69769933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3,5-dimethylphenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pr (2S)-1-(3,5-dimethylphenoxy)-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)	1.51	6.09	-58.98	3	6	1	77	317.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.88	-11.64	2	6	0	72	316.405	6	↓ MOL2 SDF SMILES Flexibase

69769936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3,5-dimethylphenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pr (2R)-1-(3,5-dimethylphenoxy)-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)	1.51	6.04	-58.98	3	6	1	77	317.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.87	-11.96	2	6	0	72	316.405	6	↓ MOL2 SDF SMILES Flexibase

69769941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3,5-dimethylphenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pr (2S)-1-(3,5-dimethylphenoxy)-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)	1.51	6.09	-59.11	3	6	1	77	317.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.86	-12.06	2	6	0	72	316.405	6	↓ MOL2 SDF SMILES Flexibase

69875518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2R)-1-(4-chlorophenoxy)-3-[[(6R…

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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)	1.36	5.23	-60.92	3	6	1	77	323.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.09	-11.13	2	6	0	72	322.796	6	↓ MOL2 SDF SMILES Flexibase

69875519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2S)-1-(4-chlorophenoxy)-3-[[(6R…

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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)	1.36	5.28	-60.66	3	6	1	77	323.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.07	-11.31	2	6	0	72	322.796	6	↓ MOL2 SDF SMILES Flexibase

69875521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2R)-1-(4-chlorophenoxy)-3-[[(6S…

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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)	1.36	5.23	-60.75	3	6	1	77	323.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.07	-11.54	2	6	0	72	322.796	6	↓ MOL2 SDF SMILES Flexibase

69875523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2S)-1-(4-chlorophenoxy)-3-[[(6S…

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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)	1.36	5.28	-60.78	3	6	1	77	323.804	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.05	-11.68	2	6	0	72	322.796	6	↓ MOL2 SDF SMILES Flexibase

69876526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-fluorophenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2R)-1-(4-fluorophenoxy)-3-[[(6R…

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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)	0.85	4.78	-61.83	3	6	1	77	307.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.64	-11.72	2	6	0	72	306.341	6	↓ MOL2 SDF SMILES Flexibase

69876529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenoxy)-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2S)-1-(4-fluorophenoxy)-3-[[(6R…

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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)	0.85	4.82	-61.58	3	6	1	77	307.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.62	-11.85	2	6	0	72	306.341	6	↓ MOL2 SDF SMILES Flexibase

69876531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-fluorophenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2R)-1-(4-fluorophenoxy)-3-[[(6S…

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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)	0.85	4.78	-61.6	3	6	1	77	307.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.62	-12.12	2	6	0	72	306.341	6	↓ MOL2 SDF SMILES Flexibase

69876532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenoxy)-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propan (2S)-1-(4-fluorophenoxy)-3-[[(6S…

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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)	0.85	4.82	-61.69	3	6	1	77	307.349	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.6	-12.27	2	6	0	72	306.341	6	↓ MOL2 SDF SMILES Flexibase

69950681

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-hydroxy-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propoxy]benzo 4-[(2R)-2-hydroxy-3-[[(6R)-5,6,7…

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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)	0.44	5.12	-65.95	3	7	1	101	314.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	3.97	-14.2	2	7	0	96	313.361	6	↓ MOL2 SDF SMILES Flexibase

69950682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-hydroxy-3-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propoxy]benzo 4-[(2S)-2-hydroxy-3-[[(6R)-5,6,7…

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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)	0.44	5.17	-65.61	3	7	1	101	314.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	3.96	-14.35	2	7	0	96	313.361	6	↓ MOL2 SDF SMILES Flexibase

69950683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-hydroxy-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propoxy]benzo 4-[(2R)-2-hydroxy-3-[[(6S)-5,6,7…

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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)	0.44	5.12	-65.64	3	7	1	101	314.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	3.95	-14.59	2	7	0	96	313.361	6	↓ MOL2 SDF SMILES Flexibase

69950684

Analogs

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Popular Name: 4-[(2S)-2-hydroxy-3-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]propoxy]benzo 4-[(2S)-2-hydroxy-3-[[(6S)-5,6,7…

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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)	0.44	5.17	-65.76	3	7	1	101	314.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	3.94	-14.69	2	7	0	96	313.361	6	↓ MOL2 SDF SMILES Flexibase

69975954

Analogs

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Popular Name: (2S)-1-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-3-phenoxy-propan (2S)-1-[[(6R)-2-methyl-5,6,7,8-t…

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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)	0.77	4.65	-59.22	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.48	-12.58	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69975959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-3-phenoxy-propan (2S)-1-[[(6S)-2-methyl-5,6,7,8-t…

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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)	0.77	4.64	-59.32	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.5	-11.94	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69975961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(6R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-3-phenoxy-propan (2R)-1-[[(6R)-2-methyl-5,6,7,8-t…

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Activity (Go SEA)

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)	0.77	4.59	-59.51	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.36	-12.7	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

69975966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-3-phenoxy-propan (2R)-1-[[(6S)-2-methyl-5,6,7,8-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.77	4.59	-59.29	3	6	1	77	303.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	3.38	-12.25	2	6	0	72	302.378	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 431761
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 = 431761 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=431761&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": "431761"        

    });
</script>

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