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

General Information of Drug (ID: DR2917)
Drug Name
ABT-107
Synonyms
Alpha 7 NNR (CNS diseases, schizophrenia, ADHD), Abbott; Alpha 7 NNR (CNS diseases, schizophrenia, ADHD), NeuroSearch; Alpha 7 neuronal nicotinic receptors (central nervous system diseases, schizophrenia, ADHD), Abbott; Alpha 7 neuronal nicotinic receptors (central nervous system diseases, schizophrenia, ADHD), NeuroSearch; NAChR alpha 7 (CNS diseases, schizophrenia, ADHD), Abbott; NAChR alpha 7 (CNS diseases, schizophrenia, ADHD), NeuroSearch; Nicotinic acetylcholine receptor alpha 7 (central nervous system diseases, schizophrenia, ADHD), Abbott; Nicotinic acetylcholine receptor alpha 7 (central nervous system diseases, schizophrenia, ADHD), NeuroSearch
Indication Attention deficit hyperactivity disorder [ICD11: 6A05] Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 320.4 Topological Polar Surface Area 54
Heavy Atom Count 24 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
11151363
CAS Number
855291-54-2
TTD Drug ID
D0Z0LJ
Formula
C19H20N4O
Canonical SMILES
C1CN2CCC1[C@H](C2)OC3=NN=C(C=C3)C4=CC5=C(C=C4)NC=C5
InChI
InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1
InChIKey
LUKNJAQKVPBDSC-SFHVURJKSA-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
ABT-107 Metabolite M1 DM015748
11313689
Unclear - Unclear 1 [2]
ABT-107 Metabolite M15/16 DM019054 N. A. Unclear - Unclear 1 [2]
ABT-107 Metabolite M2 DM019050 N. A. Unclear - Unclear 1 [2]
ABT-107 Metabolite M13/14 DM019053 N. A. Unclear - Unclear 2 [2]
ABT-107 Metabolite M3 DM015759
11416862
Unclear - Unclear 2 [2]
ABT-107 Metabolite M7/9 DM019052 N. A. Unclear - Unclear 2 [2]
ABT-107 Metabolite M8/10 DM019051 N. A. Unclear - Unclear 2 [2]
ABT-107 Metabolite M11/12 DM019049 N. A. Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011467 ABT-107 ABT-107 Metabolite M1 Unclear - Unclear Unclear [2]
MR011470 ABT-107 ABT-107 Metabolite M2 Unclear - Unclear CYP3A4 ... [2]
MR011475 ABT-107 ABT-107 Metabolite M15/16 Unclear - Unclear Unclear [2]
MR011468 ABT-107 Metabolite M1 ABT-107 Metabolite M3 Unclear - Unclear Unclear [2]
MR011471 ABT-107 Metabolite M2 ABT-107 Metabolite M3 Unclear - Unclear Unclear [2]
MR011472 ABT-107 Metabolite M2 ABT-107 Metabolite M8/10 Unclear - Unclear Unclear [2]
MR011473 ABT-107 Metabolite M2 ABT-107 Metabolite M7/9 Unclear - Unclear Unclear [2]
MR011474 ABT-107 Metabolite M2 ABT-107 Metabolite M13/14 Unclear - Unclear Unclear [2]
MR011469 ABT-107 Metabolite M3 ABT-107 Metabolite M11/12 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 9 MR(s)
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]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800026401)
2 Species-dependent metabolism of a novel selective 7 neuronal acetylcholine receptor agonist ABT-107

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