AT-406

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Synonyms
Status
Molecule Category Free-form
UNII N65WC8PXDD
EPA CompTox DTXSID50648496

Structure

InChI Key LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Smiles CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChI
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H43N5O4
Molecular Weight 561.73
AlogP 2.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 110.85
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 12.3-133 - 1.9-5.1 98
Other cytosolic protein
34 42-225 - 66.4 70
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2.1-34 12.3-225 - 1.9-66.4 70-98

Cross References

Resources Reference
CAS NUMBER 1071992-99-8
ChEMBL CHEMBL2158051
DrugBank DB16305
FDA SRS N65WC8PXDD
Guide to Pharmacology 7729
SureChEMBL SCHEMBL2724374
ZINC ZINC000043208643
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