TD-139

Search structure
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 60Y0GUO72B

Structure
InChI Key YGIDGBAHDZEYMT-MQFIMZJJSA-N
Smile OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChI
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30F2N6O8S
Molecular Weight 648.65
AlogP -0.12
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 201.26
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL4297442
DrugBank DB12895
FDA SRS 60Y0GUO72B
PDB TD2
SureChEMBL SCHEMBL15657269
ZINC ZINC000208938373
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