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Anticancer agent 129

CAT: 0804-HY-114002-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114002-04Size:50 mg
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Description
Anticancer agent 129 (Compound 3a), a quinoline derivative, predicting to has anti-cancer activity[1].
CAS Number
135882-37-0
Product Name Alternative
UR-8880
UNSPSC
12352005
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/anticancer-agent-129.html
Purity
99.01
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
NC1=C2C(N(CC3=CC=CC=C3)CC2)=NC4=CC=CC=C14
Molecular Formula
C18H17N3
Molecular Weight
275.35
References & Citations
[1]Vaidya A, et al. Predicting anti-cancer activity of quinoline derivatives: CoMFA and CoMSIA approach. J Enzyme Inhib Med Chem. 2011 Dec;26 (6) :854-61.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-Benzyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-ylamine
CAS Number135882-37-0
PubChem CID711989
IUPAC Name1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
Molecular FormulaC18H17N3
Molecular Weight275.3
XLogP3.5
Topological Polar Surface Area42.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity352
SMILES
C1CN(C2=NC3=CC=CC=C3C(=C21)N)CC4=CC=CC=C4
InChI
InChI=1S/C18H17N3/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,19,20)
InChIKey
ZCZQCKJQIGWLFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Benzyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-ylamine
CAS: 135882-37-0
CID: 711989
Formula: C18H17N3
MW: 275.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight275.3
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass275.142247555
Monoisotopic Mass275.142247555
Topological Polar Surface Area42.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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