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

General Information of Drug (ID: DR1899)
Drug Name
ABT-627
Synonyms
Atrasentan; Atrasentan [INN]; V6D7VK2215; Xinlay; (+)-A 127722; (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid; 173937-91-2; 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxo-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R,3R,4S)-; 3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, (2R-(2alpha,3beta,4alpha))-; A-127722; A-147627; ABT 627; ABT-627; CHEMBL9194; UNII-V6D7VK2215
Indication Diabetic nephropathy [ICD11: GB61] Phase 3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 510.6 Topological Polar Surface Area 88.5
Heavy Atom Count 37 Rotatable Bond Count 12
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
159594
PubChem SID
535748 ; 10253652 ; 12014999 ; 14811316 ; 14909273 ; 46234806 ; 50068170 ; 50253083 ; 53788137 ; 53789849 ; 57348721 ; 103168476 ; 103948098 ; 113442732 ; 127346318 ; 128626310 ; 134338952 ; 134339653 ; 135115498 ; 135325628 ; 137006712 ; 141972835 ; 163620866 ; 163686195 ; 178100477 ; 179150068 ; 185974011 ; 198977266 ; 224005477 ; 226421083
ChEBI ID
CHEBI:135810
CAS Number
195733-43-8
TTD Drug ID
D0Y6UU
Formula
C29H38N2O6
Canonical SMILES
CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI
1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
InChIKey
MOTJMGVDPWRKOC-QPVYNBJUSA-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
ABT-627 M1 PDM007402 N. A. Conjugation - Glycine conjugation 1 Human
ABT-627 M2 PDM007403 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
ABT-627 M3 PDM007404 N. A. Conjugation - Carnitine conjugation 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
References
1 Organic anion transporting polypeptide 1B1 activity classified by SLCO1B1 genotype influences atrasentan pharmacokinetics. Clin Pharmacol Ther. 2006 Mar;79(3):186-96.

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