Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00891)
Name
Brexanolone
Synonyms    Click to Show/Hide the Synonyms of This API
Allopregnanolone; Brexanolone; 516-54-1; Allopregnan-3alpha-ol-20-one; Allotetrahydroprogesterone; SAGE-547; 3alpha-hydroxy-5alpha-pregnan-20-one; 3alpha-OH DHP; 3alpha,5alpha-THP; 5alpha-Pregnan-3alpha-ol-20-one; Zulresso; (3alpha,5alpha)-3-hydroxypregnan-20-one; UNII-S39XZ5QV8Y; 3alpha-Hydroxy-5alpha-dihydroprogesterone; 3a-Hydroxy-5a-pregnan-20-one; SGE-102; 3a,5a-THP; S39XZ5QV8Y; CHEMBL207538; Pregnan-20-one, 3-hydroxy-, (3a,5a)-; CHEBI:50169; 3alpha,5alpha-tetrahydroprogesterone; 1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one; C21H34O2; 3alpha-OH-DHP; 3-alpha,5-alpha-Pregnanolone; SAGE547; 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone; 3-alpha,5-alpha-Tetrahydroprogesterone; Allopregnan-3a-ol-20-one; brexanolona; brexanolonum; BRN 3211363; 5; A-Pregnan-3; A-Ol-20-One; Allopregnalone; Allopregnan-3.alpha.-ol-20-one; 3-alpha-Hydroxy-5-alpha-pregnan-20-one; 3alpha-hydroxy-5alpha-pregnane-20-one; (3?,5?)-3-Hydroxy-pregnan-20-one; NCGC00163287-01; Zulresso (TN); 3a,5a-Pregnanolone; Brexanolone [USAN]; (3a)-Allopregnanolone; (3; A)-Allopregnanolone; 3a,5a-THPROG; 5-alpha-Pregnan-20-one, 3-alpha-hydroxy-; (3alpha)-Allopregnanolone; 3-a-tetrahydroprogesterone; Brexanolone (USAN/INN); Biomol-NT_000266; DSSTox_CID_26342; DSSTox_RID_81546; 3a,5a-Tetrahydroprogesterone; BIDD:PXR0069; DSSTox_GSID_46342; 5a-Pregnan-3a-ol-20-one; 3-alpha-tetrahydroprogesterone; 4-08-00-00664 (Beilstein Handbook Reference); 5a-Pregnane-3a-ol-20-one; SCHEMBL588060; BPBio1_000728; GTPL4108; 3a-Hydroxy-5a-pregnane-20-one; Allopregnan-3I+/--ol-20-one; 3a-Hydroxy-5a-dihydroprogesterone; 5alpha pregnan 3alpha ol 20 one; DTXSID901016239; HMS3886D05; 5alpha-pregnane-3alpha-ol-20-one; AMY16827; EX-A1195; ZINC4081043; Tox21_112042; BDBM50191342; LMST02030156; MFCD00003677; s5805; (+)-3a-Hydroxy-5a-pregnan-20-one; AKOS024285177; Pregnane-3alpha-ol-20-one, 5alpha-; CS-6401; DB11859; 3; A,5; A-THP;SAGE-547;Brexanolone; NCGC00163287-02; 5alpha-Pregnan-3alpha-ol-20-one, solid; AC-30353; CAS-128-20-1; ST082264; (3alpha,5alpha)-3-Hydroxy-pregnan-20-one; HY-101107; B7456; C13712; D11149; 516A541; BRD-K18172896-001-01-7; Q28487680; 8E5D696A-EEBC-495D-A8C9-98FC9A593150; Pregnan-20-one, 3-hydroxy-, (3-alpha,5-alpha)- (9CI); (1S,2S,7S,11S,14S,15S,5R,10R)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7. 0.0<2,7>.0<11,15>]heptadecane
Clinical Status
Approved
PubChem CID
92786
Formula
C21H34O2
Canonical SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](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
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=92786"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 318.5 Topological Polar Surface Area 37.3
XlogP 4.9 Complexity 500
Heavy Atom Count 23 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Full List of Drug Formulations (DFMs) Containing This API
          Brexanolone 100 mg/20 ml Injection Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Betadex Sulfobutyl Ether Sodium; Citric Acid Monohydrate; Sodium Citrate Dihydrate; Water For Injection; Hydrochloric Acid; Sodium Hydroxide
                   Dosage Form Injection
                   Company Sage Therapeutics
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Hydrochloric acid DIG Info Carbonic anhydrase V (Ki = 156 nM) [1]
References
1 Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions. Bioorg Med Chem Lett. 2004 Nov 1; 14(21):5435-9.

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