TEGAVIVINT

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 18AP231HUP

Structure
InChI Key GAPRVZKWPDRAJA-QOPKLXIQSA-N
Smile C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc2C3=NO)C1
InChI
InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,33-34H,9-10,13-16H2,1-4H3/b29-27-,30-28-/t17-,18+,19-,20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36N4O6S2
Molecular Weight 588.75
AlogP 3.79
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 139.94
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 5620 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Fibromatosis, Aggressive 1 D018222 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3601411
FDA SRS 18AP231HUP
PubChem 46212391
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