TALOTREXIN AMMONIUM

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: Salt
UNII: 686WJT9102
Parent Compound: TALOTREXIN

Structure
InChI Key CURXCENNYPPKOS-FYZYNONXSA-N
Smile N.Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30N10O6
Molecular Weight 590.6
AlogP 1.29
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 248.43
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia 1 D007938 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2104985
FDA SRS 686WJT9102
PubChem 9938420
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