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

General Information of Drug (ID: DR1778)
Drug Name
ATL-2502
Synonyms
Prednisolone sodium metazoate; ATL-2502; Cortico-Sol; D345THM53T; PREDNISOLONE SODIUM METAZOATE; Predenema; Predenema (TN); Predfoam; Prednisolone methylsulfobenzoate; Predocol; SCHEMBL1042225; 630-67-1; CHEMBL2107364; D08413; DTXSID90212211; EINECS 211-141-4; Prednisolone 21-(3-sodium-sulphobenzoate); Prednisolone 21-(sodium 3-sulfobenzoate); Prednisolone metasulfobenzoate sodium; Prednisolone sodium metasulfobenzoate; Prednisolone sodium metazoate (USAN); Prednisolone sodium metazoate [USAN]; UNII-D345THM53T
Indication Inflammatory bowel disease [ICD11: DD72] Discontinued [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 566.6 Topological Polar Surface Area 167
Heavy Atom Count 39 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
23675004
CAS Number
630-67-1
TTD Drug ID
D0Z7MJ
Formula
C28H31NaO9S
Canonical SMILES
CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)[O-])O)CCC5=CC(=O)C=CC35C)O.[Na+]
InChI
1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/t20-,21-,22-,24+,26-,27-,28-;/m0./s1
InChIKey
RWFZSORKWFPGNE-VDYYWZOJSA-M
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
ATL-2502 M1 PDM007667
4894
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
ATL-2502 M2 PDM007668
4657167
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
ATL-2502 M3 PDM007669 N. A. Conjugation - 17-OH-Glucuronidation of sterol 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
[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 800008689)
2 Induction of CYP3As in HepG2 cells by several drugs. Association between induction of CYP3A4 and expression of glucocorticoid receptor. Biol Pharm Bull. 2003 Apr;26(4):510-7.

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