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CB 30900

CAT: 0013-GTR19195209-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195209-01Size:25 mg
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Description
CB30900 is a potent small molecule inhibitor of thymidylate synthase, a key enzyme in nucleotide biosynthesis. It is a valuable research tool for investigating anticancer strategies and has demonstrated activity in both cellular and animal models of proliferative diseases.
CAS Number
145788-82-5
Field of Research
Cell Biology, Molecular Biology
Smiles
O=C1C=2C (=CC (C) =C (CN (CC#C) C3=CC (F) =C (C (N[C@@H] (CCC (N[C@H] (CCC (O) =O) C (O) =O) =O) C (O) =O) =O) C=C3) C2) NC (C) =N1
Molecular Formula
C31H32FN5O9
Molecular Weight
637.61
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CB 30900

a nonpolyglutamated quinazoline antifolate

CAS Number145788-82-5
PubChem CID135474832
IUPAC Name(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]pentanedioic acid
Molecular FormulaC31H32FN5O9
Molecular Weight637.6
XLogP0.9
Topological Polar Surface Area215
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count46
Formal Charge0
Complexity1270
SMILES
CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)F)C(=O)NC(=N2)C
InChI
InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+/m1/s1
InChIKey
PIGKKMGHDBPLME-RPWUZVMVSA-N
Chemical Structure
2D Structure
2D structure of CB 30900
CAS: 145788-82-5
CID: 135474832
Formula: C31H32FN5O9
MW: 637.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight637.6
XLogP30.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass637.21840578
Monoisotopic Mass637.21840578
Topological Polar Surface Area215 Ų
Heavy Atom Count46
Formal Charge0
Complexity1270
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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