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(5-tert-Butyl-4-methoxy-2-methyl-phenyl)-(1H-imidazol-2-yl)-amine

ID: ALA78190

Chembl Id: CHEMBL78190

PubChem CID: 10682720

Max Phase: Preclinical

Molecular Formula: C15H21N3O

Molecular Weight: 259.35

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(C)c(Nc2ncc[nH]2)cc1C(C)(C)C

Standard InChI: InChI=1S/C15H21N3O/c1-10-8-13(19-5)11(15(2,3)4)9-12(10)18-14-16-6-7-17-14/h6-9H,1-5H3,(H2,16,17,18)

Standard InChI Key: QELYRGGNEIAOKD-UHFFFAOYSA-N

Parent:

ALA78190
(5-tert-Butyl-4-methoxy-2-methyl-phenyl)-(1H-imidazol-2-yl)-amine

ADRA1A Tclin Adrenergic receptor alpha-1 (948 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adra2b Alpha-2b adrenergic receptor (94 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 259.35	Molecular Weight (Monoisotopic): 259.1685	AlogP: 3.77	#Rotatable Bonds: 3
Polar Surface Area: 49.94	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.18	CX Basic pKa: 8.62	CX LogP: 3.88	CX LogD: 3.01
Aromatic Rings: 2	Heavy Atoms: 19	QED Weighted: 0.88	Np Likeness Score: -0.81

1. Munk SA, Harcourt DA, Arasasingham PN, Burke JA, Kharlamb AB, Manlapaz CA, Padillo EU, Roberts D, Runde E, Williams L, Wheeler LA, Garst ME.. (1997) Synthesis and evaluation of 2-(arylamino)imidazoles as alpha 2-adrenergic agonists., 40 (1): [PMID:9016324] [10.1021/jm9605142]

Source(1):