Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01471)
Name
Temsirolimus
Synonyms    Click to Show/Hide the Synonyms of This API
Temsirolimus; CCI-779; Torisel; 162635-04-3; UNII-624KN6GM2T; 624KN6GM2T; CHEMBL1201182; 42-[3-Hydroxy-2-methylpropanoate; MFCD00934421; NCGC00167518-01; Cci 779; Rapamycin 42-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate]; Temsirolimus (CCI-779, NSC 683864); CHEBI:79699; Temserolimus; NSC-683864; Temsirolimus - Torisel; Rapamycin 42-(2,2-bis(hydroxymethyl)propionate); Temsirolimus(CCI-779); DSSTox_CID_20945; DSSTox_RID_79605; DSSTox_GSID_40945; SCHEMBL18792; 42-(3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate)rapamycin; 42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]-rapamycin; WAY-CCI 779; GTPL5892; DTXSID2040945; HSDB 7931; Temsirolimus, >=98% (HPLC); C56H87NO16; AOB87306; Temsirolimus [USAN:INN:BAN:JAN]; Tox21_112515; BDBM50343413; s1044; AKOS025142069; AM84554; CCG-264790; CS-0129; NCGC00167518-02; NCGC00167518-05; NCGC00167518-09; HY-50910; CAS-162635-04-3; T3574; AB01274736-01; AB01274736_02; 635T043; SR-01000898799; J-009958; Q7699074; SR-01000898799-3; BRD-K08177763-001-02-6; Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate)
Clinical Status
Approved
PubChem CID
6918289
Formula
C56H87NO16
Canonical SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC
InChI
1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
InChIKey
CBPNZQVSJQDFBE-FUXHJELOSA-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=6918289"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 1030.3 Topological Polar Surface Area 242
XlogP 5.6 Complexity 2010
Heavy Atom Count 73 Rotatable Bond Count 11
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 16
Full List of Drug Formulations (DFMs) Containing This API
          Temsirolimus 25mg/ml solution 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
Dehydrated Alcohol; Dl-Alpha-Tocopherol; Propylene Glycol; Anhydrous Citric Acid; Polysorbate 80; Polyethylene Glycol 400; Dehydrated Alcohol
                   Dosage Form Solution
                   Company Pf Prism Cv
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Kyselina citronova DIG Info Perilipin-1 (IC50 = 3708 nM) [1]
DL-alpha-tocopherol DIG Info Presenilin 1 (EC50 > 100000 nM) [2]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [3]
Polysorbate 80 DIG Info Prostaglandin G/H synthase 1 (IC50 = 1 uM) [4]
Polyethylene glycol 400 DIG Info Albendazole monooxygenase (IC50 = 10.77 mg.mL-1) [3]
References
1 PubChem BioAssay data set.
2 Membrane anchoring -secretase modulators with terpene-derived moieties. Bioorg Med Chem Lett. 2013 Jul 1; 23(13):3852-6.
3 Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
4 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.

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