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Oxaline

CAT: 0013-GTR19232410Size: 1 mgDry Ice: NoHazardous: No
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Description
Oxaline is a fungal alkaloid from Penicillium oxalicum that acts as a tubulin polymerization inhibitor, inducing M-phase cell cycle arrest. This small molecule is a valuable research tool for studying mitosis, cytoskeleton dynamics, and mechanisms of antimitotic agents in both in vitro and in vivo experimental models.
CAS Number
55623-37-5
Field of Research
Signal Transduction
Smiles
C (C=C) (C) (C) C12C3 (N (C (=CC4=CN=CN4) C (=O) N3) C (=O) C (OC) =C1) N (OC) C=5C2=CC=CC5
Molecular Formula
C24H25N5O4
Molecular Weight
447.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Oxaline

Oxaline is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is a member of imidazoles, a lactam, an organic heterotetracyclic compound, an indole alkaloid and an enol ether.

CAS Number55623-37-5
PubChem CID21598365
IUPAC Name(1R,9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
Molecular FormulaC24H25N5O4
Molecular Weight447.5
XLogP3.4
Topological Polar Surface Area99.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity945
SMILES
CC(C)(C=C)[C@]12C=C(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
InChI
InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m1/s1
InChIKey
SOHAVULMGIITDH-SSDCDQDPSA-N
Chemical Structure
2D Structure
2D structure of Oxaline
CAS: 55623-37-5
CID: 21598365
Formula: C24H25N5O4
MW: 447.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass447.19065430
Monoisotopic Mass447.19065430
Topological Polar Surface Area99.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity945
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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