Talotrexin ammoniumProduct ingredient for Talotrexin
- Name
- Talotrexin ammonium
- Drug Entry
- Talotrexin
- Accession Number
- DBSALT002861
- Structure
Structure for Talotrexin ammonium (DBSALT002861)
- Synonyms
- Talotrexin ammonium
- External IDs
- PT-523 / PT523
- UNII
- 686WJT9102
- CAS Number
- 648420-92-2
- Weight
- Average: 590.601
Monoisotopic: 590.234978726 - Chemical Formula
- C27H30N10O6
- InChI Key
- CURXCENNYPPKOS-FYZYNONXSA-N
- InChI
- InChI=1S/C27H27N9O6.H3N/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1H3/t19-;/m0./s1
- IUPAC Name
- 2-{[(4S)-4-carboxy-4-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]butyl]carbamoyl}benzoic acid amine
- SMILES
- N.NC1=NC(N)=C2N=C(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCCNC(=O)C3=CC=CC=C3C(O)=O)C(O)=O)C=NC2=N1
- External Links
- ChemSpider
- 8114045
- ChEMBL
- CHEMBL2104985
- Predicted Properties
Property Value Source Water Solubility 0.0326 mg/mL ALOGPS logP 0.35 ALOGPS logP 0.11 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.23 Chemaxon pKa (Strongest Basic) 2.25 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 248.43 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 154.27 m3·mol-1 Chemaxon Polarizability 58.38 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon