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

General Information of Drug (ID: DR0226)
Drug Name
Brexanolone
Synonyms
Brexanolone; S39XZ5QV8Y; SAGE-547; SGE-102; Zulresso; 3-alpha,5-alpha-Pregnanolone; Allopregnan-3alpha-ol-20-one; Allopregnanolone; Allotetrahydroprogesterone; 3-alpha,5-alpha-Tetrahydroprogesterone; 3-alpha-Hydroxy-5-alpha-pregnan-20-one; 3a,5a-THP; 3a-Hydroxy-5a-pregnan-20-one; 3alpha,5alpha-THP; 3alpha,5alpha-tetrahydroprogesterone; 3alpha-Hydroxy-5alpha-dihydroprogesterone; 3alpha-OH DHP; 3alpha-hydroxy-5alpha-pregnan-20-one; 516-54-1; 5alpha-Pregnan-3alpha-ol-20-one; BRN 3211363; CHEBI:50169; CHEMBL207538; UNII-S39XZ5QV8Y
Indication Depression [ICD11: 6A71] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 318.5 Topological Polar Surface Area 37.3
Heavy Atom Count 23 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
92786
PubChem SID
586301 ; 7978606 ; 10225577 ; 12208574 ; 14826064 ; 14923739 ; 24278659 ; 44423581 ; 47513077 ; 47586678 ; 49836635 ; 50019556 ; 57335345 ; 74846894 ; 85300819 ; 85788331 ; 87550959 ; 92298224 ; 93167087 ; 95613568 ; 103489280 ; 104074460 ; 104408358 ; 124583834 ; 124892416 ; 126524062 ; 126688946 ; 127461832 ; 134350081 ; 135049778 ; 144205595 ; 144238831 ; 162089001 ; 178100930 ; 179236194 ; 184545674 ; 198958618 ; 198993875 ; 223672111 ; 224946688 ; 226892359 ; 241204043
ChEBI ID
CHEBI:50169
CAS Number
516-54-1
TTD Drug ID
D00VZZ
Formula
C21H34O2
Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
InChI
1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
AURFZBICLPNKBZ-SYBPFIFISA-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
Brexanolone glucuronide DM005420 N. A. Conjugation - Glucuronidation 1 [3]
Brexanolone metabolite M139 DM005419
21155376
Conjugation - Sulfation 1 [3]
Unclear DM009999 N. A. Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005754 Brexanolone Unclear Reduction - Reduction AKR [3]
MR005755 Brexanolone Brexanolone metabolite M139 Conjugation - Sulfation SULT [3]
MR005756 Brexanolone Brexanolone glucuronide Conjugation - Glucuronidation UGT [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldo-keto reductase 1B1 (AKR1B1) DME0087 Homo sapiens
ALDR_HUMAN
1.1.1.21
[2]
Aldo-keto reductases (AKR) DMEN063 . Not Available Not Available [3]
References
1 Brexanolone was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 FDA Label of Brexanolone. The 2020 official website of the U.S. Food and Drug Administration.
3 FDA Label of Brexanolone

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