Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0112)
Drug Name
Anagrelide hydrochloride
Synonyms
Agrelin; Agrylin; Agrylin (TN); Anagrelid hydrochlorid; Anagrelide (hydrochloride); Anagrelide HCL; Anagrelide hydrochloride [USAN]; BL 4162A; BL-4162A; BL4162A; CHEBI:55345; Thromboreductin; UNII-VNS4435G39; VNS4435G39; Xagrid; Anagrelide; Anagrelida; Anagrelidum; 6,7-Dichloro-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one; Anagrelide [INN:BAN]; Anagrelidum [INN-Latin]; Anagrelida [INN-Spanish]; C10H7Cl2N3O; UNII-K9X45X0051; BL 416201; HSDB 7325; CHEMBL760; BRN 0619582; 6,7-Dichloro-1,5-dihydroimidazo(2,1-b)quinazolin-2(3H)-one; 6,7-Dichlor-1,5-dihydroimidazo(2,1-b)chinazolin-2(3H)-on; CHEBI:142290; 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one; K9X45X0051; 68475-42-3; 58579-51-4; 6,7-Dichloro-1,5-dihydroimidazo(2,1-b)-quinazolin-2(3H)-one monohydrochloride; 6,7-Dichloro-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride; 6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride; ANAGRELIDE HYDROCHLORIDE
Indication Thrombocytosis [ICD11: 3B63] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 292.5 Topological Polar Surface Area 44.7
Heavy Atom Count 17 Rotatable Bond Count 0
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
135413494
ChEBI ID
CHEBI:45304
CAS Number
58579-51-4
TTD Drug ID
D0D1HW
Formula
C10H8Cl3N3O
Canonical SMILES
C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl
InChI
1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
InChIKey
TVWRQCIPWUCNMI-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
6,7-dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one DM001369
135424310
Oxidation - 3-Hydroxylation 1 [4]
2-amino-5,6-dichloro-3,4,-dihydroquinazoline DM001370
9904281
Unclear 2 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000235 Anagrelide hydrochloride 6,7-dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one Oxidation - 3-Hydroxylation CYP1A2 [4]
MR000234 6,7-dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one 2-amino-5,6-dichloro-3,4,-dihydroquinazoline Unclear CYP1A2 [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Unclear metabolic mechanism (DME-unclear) DME1251 Bacteroides fragilis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1365 Bacteroides dorei Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1385 Bacteroides xylanisolvens Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1393 Blautia hansenii Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1402 Clostridium botulinum Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1431 Holdemanella biformis Not Available Not Available [3]
Unclear metabolic mechanism (DME-unclear) DME1444 Odoribacter splanchnicus Not Available Not Available [3]
⏷ Show the Full List of 8  DME(s)
References
1 Anagrelide Hydrochloride was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Open-label, dose-titration and continuation study to assess efficacy, safety, and pharmacokinetics of anagrelide in treatment-nae Japanese patients with essential thrombocythemia. Int J Hematol. 2013 Mar;97(3):360-8.
3 Mapping human microbiome drug metabolism by gut bacteria and their genes. Nature. 2019 Jun;570(7762):462-467.
4 Colorimetric detection of human caeruloplasmin oxidase activity after electrophoresis in agar plates or after immunoelectrophoresis. Nature. 1958 Apr 5;181(4614):999-1000. doi: 10.1038/181999b0.
5 DrugBank(Pharmacology-Metabolism)Anagrelide hydrochloride

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.