Details of the Drug

General Information of Drug (ID: DML5NF6)

Drug Name

4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenol

Synonyms

4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenol; 945376-95-4; CHEMBL1269227; AK-87708; SCHEMBL2813127; CTK8B8546; DTXSID20680661; MolPort-023-331-308; XBHIAJWNXVJSAA-UHFFFAOYSA-N; KS-00000P8Z; ZINC64512573; ANW-60649; 6223AC; AKOS016003310; ACN-048482; QC-10378; DS-18362; ST2405344; KB-237849; AX8219172; AB0098071; DB-079951; TC-149394; AJ-114863; 4CH-017501

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

290.11

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H8BrN3O
IUPAC Name: 4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenol
Canonical SMILES: C1=CC(=CC=C1C2=CN3C(=C(C=N3)Br)N=C2)O
InChI: InChI=1S/C12H8BrN3O/c13-11-6-15-16-7-9(5-14-12(11)16)8-1-3-10(17)4-2-8/h1-7,17H
InChIKey: XBHIAJWNXVJSAA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 52947893
CAS Number: 945376-95-4
TTD ID: D01UVU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
AMP-activated protein kinase (AMPK)	TTLAFZV	AAPK1_HUMAN ; AAKB1_HUMAN ; AAKG1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The rational design of a novel potent analogue of the 5'-AMP-activated protein kinase inhibitor compound C with improved selectivity and cellular a... Bioorg Med Chem Lett. 2010 Nov 15;20(22):6394-9.