TALOTREXIN

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: Parent
UNII: A8E516A20K

Structure
InChI Key NYQPLPNEESYGNO-IBGZPJMESA-N
Smile Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChI
InChI=1S/C27H27N9O6/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)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N9O6
Molecular Weight 573.57
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 Reference
Central Nervous System Neoplasms; Leukemia; Lymphoma; Neoplasms; Nervous System Neoplasms Phase 1 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 113857-87-7
ChEMBL CHEMBL590985
DrugBank DB06178
FDA SRS A8E516A20K
PDB COP
PubChem 130731
SureChEMBL SCHEMBL1060263
ZINC ZINC000003807186
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