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CB 3705

CAT: 0013-GTR19223703-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223703-01Size:100 mg
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Description
CB 3705 is a bioactive small molecule compound utilized in biochemical research. It serves as a valuable tool in both in vitro and in vivo studies, particularly within the fields of cancer research and cell signaling pathway investigation.
CAS Number
5854-11-5
Field of Research
Cell Biology, Metabolism Research, Molecular Biology
Smiles
O=C1C=2C (=CC=C (CNC3=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C3) C2) NC (N) =N1
Molecular Formula
C21H21N5O6
Molecular Weight
439.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CB 3705

inhibitor of dihydrofolate reductase & thymidylate synthetase

CAS Number5854-11-5
PubChem CID135600305
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC21H21N5O6
Molecular Weight439.4
XLogP0.4
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity764
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=C(NC3=O)N
InChI
InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m0/s1
InChIKey
UQFCLENKCDVITL-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of CB 3705
CAS: 5854-11-5
CID: 135600305
Formula: C21H21N5O6
MW: 439.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.4
XLogP30.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass439.14918341
Monoisotopic Mass439.14918341
Topological Polar Surface Area183 Ų
Heavy Atom Count32
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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