Details of the Drug

General Information of Drug (ID: DMVJW0S)

Drug Name
AT-406
Synonyms
1071992-99-8; SM 406; (5S,8S,10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide; CHEMBL2158051; QCR-136; UNII-N65WC8PXDD; N65WC8PXDD; AT406 (SM-406, ARRY-334543); J-501625; (5S,8S,10aR)-N-(Diphenylmethyl)-5-[(N-methyl-L-alanyl)amino]-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide; AT-406/Debio-1143
Indication
Disease Entry ICD 11 Status REF
Squamous head and neck cell carcinom 2D60.0 Phase 3 [1]
Solid tumour/cancer 2A00-2F9Z Phase 2 [2]
Lymphoma 2A80-2A86 Phase 1/2 [3]
Acute myeloid leukaemia 2A60 Phase 1 [4]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 561.7
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C32H43N5O4
IUPAC Name
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
Canonical SMILES
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(C)C)NC
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
InChIKey
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
Cross-matching ID
PubChem CID
25022340
ChEBI ID
CHEMBL2158051
CAS Number
1071992-99-8
UNII
N65WC8PXDD
DrugBank ID
DB16305
TTD ID
D03MXK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cellular inhibitor of apoptosis 1 (BIRC2) TTQ5LRD BIRC2_HUMAN Inhibitor [5]
Cellular inhibitor of apoptosis 2 (BIRC3) TTIRY6K BIRC3_HUMAN Inhibitor [5]
Inhibitor of apoptosis protein (hIAP) TTS74QB XIAP_HUMAN ; BIRC2_HUMAN ; BIRC3_HUMAN ; BIRC1_HUMAN ; BIRC7_HUMAN ; BIRC5_HUMAN Modulator [4]
X-linked inhibitor of apoptosis protein (XIAP) TTR7B60 XIAP_HUMAN Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04459715) A Study of Debio 1143 (Xevinapant) in Combination With Platinum-Based Chemotherapy and Standard Fractionation Intensity-Modulated Radiotherapy in Participants With Locally Advanced Squamous Cell Carcinoma of the Head and Neck, Suitable for Definitive Chemoradiotherapy. U.S. National Institutes of Health.
2 Small molecules, big targets: drug discovery faces the protein-protein interaction challenge.Nat Rev Drug Discov. 2016 Aug;15(8):533-50.
3 ClinicalTrials.gov (NCT02022098) Debio 1143-201 Dose-finding and Efficacy Phase I/II Trial. U.S. National Institutes of Health.
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7729).
5 Debio 1143, an antagonist of multiple inhibitor-of-apoptosis proteins, activates apoptosis and enhances radiosensitization of non-small cell lung c... Am J Cancer Res. 2014 Nov 19;4(6):943-51.