Basic information
- CAS
113857-87-7- Standard SMILES
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1- InChIKey
NYQPLPNEESYGNO-UHFFFAOYSA-N- Molecular formula
- C27H27N9O6
- Average molar mass
- 573.6 g/mol
- Monoisotopic mass
- 573.20842962
Overview
See also: Talotrexin (annotation moved to).
Names & identifiers
- Preferred name
- Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-
- IUPAC
- 2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
- English name
- 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoy l]amino]butyl]carbamoyl]benzoic acid
- Molecular formula
- C27H27N9O6
- Molecular weight
- 573.56
Names & synonyms
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-CHEMBL18155SCHEMBL1060264DTXSID20921223BDBM50011320NSC633713ICX56089812-((4-Carboxy-4-(4-(((2,4-diaminopteridin-6-yl)methyl)amino)benzamido)butyl)carbamoyl)benzoic acid756887-91-9NCI60_006821NCI60_011223N.alpha.-(4-Amino-4-deoxypteroyl)-N.delta.- hemiphthaloyl-L-ornithine
Show more names
PT-523talotrexinNYQPLPNEESYGNO-IBGZPJMESA-NN(alpha)-(4-amino-4-deoxypteroyl)-N(delta)-hemiphthaloyl-L-ornithine(S)-2-[4-[(2,4-Diaminopteridin-6-yl)methylamino]benzoylamino]-5-(2-carboxybenzoylamino)valeric acid(S)-2-((4-carboxy-4-(4-(((2,4-diaminopteridin-6-yl)methyl)amino)benzamido)butyl)carbamoyl)benzoic acid2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoy l]amino]butyl]carbamoyl]benzoic acid
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 248 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 949
Physicochemical properties
- Melting point
- 208 °C · 208 °C (decomp)
- Density
- 1.51 · 1.510±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.503 · 3.503±0.36(predicted)
- form
- Solid
- color
- Light yellow to yellow
- NCI Dictionary of Cancer Terms
- talotrexin
- FDA UNII
- 8 E516A20K · A8E516A20K
Chemistry & industry
Applications
UsesTalotrexin (PT523), an analog of Aminopterin (HY-14518), is a nonpolyglutamatable classic antifolate. Talotrexin is a RFC (reduced folate carrier) specific inhibitor and selectively inhibits RFC transport. Talotrexin shows antitumor activity by targeting DHFR to inhibit tumor growth[1][2].
Upstream & downstream products
Upstream raw materials
Suppliers7 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
山东钥熠材料科技有限公司18173438764 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
合亚医药科技（武汉）有限公司15921826072 19071409695 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
山东子易医药有限公司13173053288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…