AT-406

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: N65WC8PXDD

Structure
InChI Key LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Smile 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
- 12-35 - 2 98
Other cytosolic protein
34 42-225 - 66 70
Unclassified protein
- 4100 9000 13500 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Carcinoma, Squamous Cell 3 D002294 ClinicalTrials
Carcinoma, Squamous Cell 3 D002294 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2158051
DrugBank DB16305
EPA CompTox DTXSID50648496
FDA SRS N65WC8PXDD
Guide to Pharmacology 7729
SureChEMBL SCHEMBL2724374
ZINC ZINC000043208643
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