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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 1071992-99-8
TTD ID: D03MXK

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.