Drug Information

General Information
Drug ID
DR01483
Drug Name
Ingenol-3-angelate
Synonyms
Picato; Ingenol 3-angelate; 75567-37-2; PEP-005; PEP005; 3-Angeloylingenol; UNII-7686S50JAH; PEP 005; 3-Ingenyl angelate; Ingenol-3-angelate; 7686S50JAH; Picato (TN); Euphorbia factor H1; Euphorbia factor An1; Ingenol mebutate [USAN:INN]; [dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] (Z)-2-methylbut-2-enoate; I3A; Ingenol-3- angelate; Ingenol mebutate (USAN); (Z)-2-methylbut-2-enoate; SCHEMBL2526605; GTPL7443; CHEMBL1863513; HSDB 8308; VDJHFHXMUKFKET-WDUFCVPESA-N; MolPort-003-941-761; AN-262; POL-103A
Drug Type
Small molecular drug
Indication Actinic keratosis [ICD11:EK90.0] Approved [1]
Structure
3D MOL 2D MOL
Formula
C25H34O6
Canonical SMILES
CC=C(C)C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
InChI
InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
InChIKey
VDJHFHXMUKFKET-WDUFCVPESA-N
CAS Number
CAS 75567-37-2
Pharmaceutical Properties Molecular Weight 430.5 Topological Polar Surface Area 104
Heavy Atom Count 31 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
XLogP
2
PubChem CID
6918670
PubChem SID
12015710 ,15428024 ,24722822 ,24724507 ,43530035 ,57372004 ,80047047 ,91704541 ,96026073 ,134449731 ,135248296 ,135274890 ,138021257 ,138814732 ,175267125 ,175426930 ,178104015 ,210279830 ,210282153 ,221222454 ,223680730 ,228629631 ,241376785 ,252157744 ,252216704
ChEBI ID
ChEBI:66913
TTD Drug ID
D0E9KA
DT(s) Transporting This Drug P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Ingenol-3-angelate was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2 The skin cancer chemotherapeutic agent ingenol-3-angelate (PEP005) is a substrate for the epidermal multidrug transporter (ABCB1) and targets tumor vasculature. Cancer Res. 2010 Jun 1;70(11):4509-19.

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