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Anticancer agent 53

CAT: 0804-HY-146407Size: 1 EachDry Ice: NoHazardous: No
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Description
Anticancer agent 53 is a potent anticancer agent. Anticancer agent 53 shows in vitro cytotoxicity. Anticancer agent 53 induces apoptosis and cell cycle arrest in S/G2/M phases. Anticancer agent 53 shows antitumor activity with no apparent toxicity[1].
CAS Number
1926985-18-3
UNSPSC
12352005
Target
Apoptosis
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/anticancer-agent-53.html
Solubility
10 mM in DMSO
Smiles
CC[C@]1(C(OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)=O)OC([C@@H](NC(NC(C6=CC=C(C=C6)F)=O)=S)C)=O
Molecular Formula
C31H25FN4O6S
Molecular Weight
600.62
References & Citations
[1]Yang CJ, et al. Design, synthesis and antineoplastic activity of novel 20 (S) -acylthiourea derivatives of camptothecin. Eur J Med Chem. 2020 Feb 1;187:111971.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Anticancer agent 53
CAS Number1926985-18-3
PubChem CID162646255
IUPAC Name[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
Molecular FormulaC31H25FN4O6S
Molecular Weight600.6
XLogP3.8
Topological Polar Surface Area159
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1280
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C)NC(=S)NC(=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C31H25FN4O6S/c1-3-31(42-28(39)16(2)33-30(43)35-26(37)17-8-10-20(32)11-9-17)22-13-24-25-19(12-18-6-4-5-7-23(18)34-25)14-36(24)27(38)21(22)15-41-29(31)40/h4-13,16H,3,14-15H2,1-2H3,(H2,33,35,37,43)/t16-,31-/m0/s1
InChIKey
JYLTXRPPQWQXQB-ZYSBOAIWSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 53
CAS: 1926985-18-3
CID: 162646255
Formula: C31H25FN4O6S
MW: 600.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.6
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass600.14788387
Monoisotopic Mass600.14788387
Topological Polar Surface Area159 Ų
Heavy Atom Count43
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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