Drug Information

General Information
Drug ID
DR00204
Drug Name
Ponatinib
Synonyms
Iclusig (TN)
Drug Type
Small molecular drug
Indication Acute lymphoblastic leukemia [ICD11:2B33.0] Approved [1]
Structure
3D MOL 2D MOL
Formula
C29H27F3N6O
Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
InChI
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChIKey
PHXJVRSECIGDHY-UHFFFAOYSA-N
CAS Number
CAS 943319-70-8
Pharmaceutical Properties Molecular Weight 532.6 Topological Polar Surface Area 65.8
Heavy Atom Count 39 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
XLogP
4.1
PubChem CID
24826799
PubChem SID
103162345 ,103768137 ,104144064 ,124757292 ,125164096 ,131480900 ,135263267 ,135626676 ,135727465 ,136350016 ,136367447 ,136368095 ,136920265 ,137245313 ,137275996 ,139832791 ,144115614 ,152134633 ,152146116 ,152258369 ,160644559 ,160647206 ,162011539 ,162037632 ,162164010 ,162164012 ,162201514 ,163209942 ,164043013 ,164187223 ,164834148 ,170503740 ,172087035 ,174006583 ,174531620 ,175266091 ,175427142 ,177749778 ,178102513 ,180371706 ,185988972 ,188899573 ,196408591 ,198993325 ,204380154 ,49848164 ,57136216 ,85267726 ,85267727 ,99437188
ChEBI ID
ChEBI:78543
TTD Drug ID
D0H0EQ
DT(s) Transporting This Drug BCRP Transporter Info Breast cancer resistance protein Substrate [2]
P-GP Transporter Info P-glycoprotein 1 Substrate [2]
References
1 Ponatinib was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019)
2 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (ID: DB08901)

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