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

General Information of Drug (ID: DR4917)
Drug Name
AMD-070
Synonyms
AMD 070; AMD070; AMD11070; S14-0353; N-(1H-benzoimidazol-2-ylmethyl)-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine; N'-(1H-Benzo[d]imidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine Trihydrobromide Dihydrate
Indication Whim syndrome [ICD11: 4A00] Phase 3 [1]
Human immunodeficiency virus infection [ICD11: ICD11: 1C60-1C62] Phase 1/2 [2]
Melanoma [ICD11: ICD11: 2C30] Phase 1/2 [3]
Merkel cell carcinoma [ICD11: ICD11: 2C34] Phase 1/2 [4]
Renal cell carcinoma [ICD11: ICD11: 2C90] Phase 1/2 [5]
Solid tumour/cancer [ICD11: ICD11: 2A00-2F9Z] Phase 1/2 [6]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 349.5 Topological Polar Surface Area 70.8
Heavy Atom Count 26 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
11256587
ChEBI ID
CHEBI:138865
CAS Number
558447-26-0
TTD Drug ID
D0O2XQ
Formula
C21H27N5
Canonical SMILES
C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1
InChIKey
WVLHHLRVNDMIAR-IBGZPJMESA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
AMD-070 M1 PDM010266 N. A. Conjugation - N-Glucuronidation of tertiary aliphatic amine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[7]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[8]
References
1 ClinicalTrials.gov (NCT03995108) Efficacy and Safety Study of Mavorixafor in Participants With Warts, Hypogammaglobulinemia, Infections, and Myelokathexis (WHIM) Syndrome. U.S. National Institutes of Health.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8580).
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 Effect of low-dose ritonavir on the pharmacokinetics of the CXCR4 antagonist AMD070 in healthy volunteers
8 Pharmacokinetic effect of AMD070, an Oral CXCR4 antagonist, on CYP3A4 and CYP2D6 substrates midazolam and dextromethorphan in healthy volunteers

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