Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01056)
Name
Eravacycline
Synonyms    Click to Show/Hide the Synonyms of This API
ERAVACYCLINE; TP-434; 1207283-85-9; Xerava; UNII-07896928ZC; CHEMBL1951095; 07896928ZC; (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide; Eravacycline [USAN:INN]; TP434; TP434;Eravacycline; Eravacycline (USAN); CHEMBL4597183; SCHEMBL10040430; GTPL10805; EX-A751; MFCD28978145; ZINC200151468; CS-7564; DB12329; compound 17j [PMID: 2148514]; HY-16980; D10369; J-690064; Q15410941; 7-fluoro-9-pyrrolidinoacetamido-6-demethyl-6-deoxytetracycline; (4S,4aS,5aR,12aS)-4-(Dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide; 1-Pyrrolidineacetamide, N-((5aR,6aS,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl)-; 7-[6-(2-Hydroxy-2-propanyl)-3-pyridinyl]-1-(4-methoxycyclohexyl)-3,4-dihydropyrazino[2,3-b]pyrazin-2(1H)-one; N-[(5aR,6aS,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl]-1-pyrrolidineacetamide
Clinical Status
Approved
PubChem CID
54726192
Formula
C27H31FN4O8
Canonical SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F
InChI
1S/C27H31FN4O8/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33)/t11-,13-,20-,27-/m0/s1
InChIKey
AKLMFDDQCHURPW-ISIOAQNYSA-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=54726192"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 558.6 Topological Polar Surface Area 194
XlogP 1 Complexity 1200
Heavy Atom Count 40 Rotatable Bond Count 5
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 11
Full List of Drug Formulations (DFMs) Containing This API
          Eravacycline 50 mg For 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
Mannitol; Sodium Hydroxide; Hydrochloric Acid
                   Dosage Form For Injection
                   Company Tetraphase Pharmaceuticals
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [1]
Hydrochloric acid DIG Info Carbonic anhydrase V (Ki = 156 nM) [2]
References
1 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
2 Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions. Bioorg Med Chem Lett. 2004 Nov 1; 14(21):5435-9.

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