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

General Information of Drug (ID: DR0056)
Drug Name
Alclometasone
Synonyms
Aclometasone; A-Chloro-16; A-methyl Prednisolone; A-methylprednisolone; Alclometasone (INN); Alclometasone [INN:BAN]; Alclomethasone; SCHEMBL4127; ZINC30691420; alclometasone; (7alpha,11beta,16alpha)-7-chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione; 136H45TB7B; 67452-97-5; 7alpha-Chloro-16alpha-methylprednisolone; AC1NSJSZ; CHEBI:53776; CHEMBL1201361; DB00240; UNII-136H45TB7B
Indication Atopic dermatitis [ICD11: EA80] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 408.9 Topological Polar Surface Area 94.8
Heavy Atom Count 28 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
5311000
PubChem SID
7978656 ; 11056200 ; 15451271 ; 39340733 ; 46508296 ; 51071561 ; 51091455 ; 87246635 ; 114155019 ; 124963548 ; 135199337 ; 135834189 ; 137019440 ; 137234003 ; 141792513 ; 162258587 ; 164838234 ; 175265310 ; 180371900 ; 226396178 ; 252562151
ChEBI ID
CHEBI:53776
CAS Number
66734-13-2
TTD Drug ID
D0F1EX
Formula
C22H29ClO5
Canonical SMILES
CC1CC2C3C(CC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)Cl
InChI
1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1
InChIKey
FJXOGVLKCZQRDN-PHCHRAKRSA-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
Alclometasone M1 PDM007072 N. A. Oxidation - Dehydrogenation of secondary alcohol 1 Human
Alclometasone M2 PDM007073 N. A. Reduction - Reduction of carbonyl 1 Human
Alclometasone M3 PDM007074 N. A. Conjugation - 17-OH-Glucuronidation of sterol 1 Human
Alclometasone M4 PDM007075 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
Alclometasone M5 PDM007076 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
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 Alclometasone was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule. BMC Pharmacol. 2010 Jul 16;10:8.

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