General Information of the Compound
Compound ID
CP0068848
Compound 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
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Synonyms
(5S,8S,10aR)-N-(Diphenylmethyl)-5-[(N-methyl-L-alanyl)amino]-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
(5S,8S,10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
1071992-99-8
AT-406
AT-406/Debio-1143
AT406 (SM-406, ARRY-334543)
CHEMBL2158051
J-501625
N65WC8PXDD
QCR-136
SM 406
UNII-N65WC8PXDD
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Structure
Formula
C32H43N5O4
Molecular Weight
561.727
Canonical SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C
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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
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InChIKey
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
CAS
1071992-99-8
Physicochemical Property
logP
2.6229
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
110.85
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
41

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 25022340
SID: 57309152
ChEMBL ID
CHEMBL2158051
DrugBank ID
DB16305
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000111 MDA-MB-231
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 19 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AT-406 )
Drug Name AT-406
Company Ascenta Therapeutics; Debiopharm
Indication
Squamous head and neck cell carcinom
Phase 3
Solid tumour/cancer
Phase 2
Lymphoma
Phase 1/2
Acute myeloid leukaemia
Phase 1
Target(s)
Cellular inhibitor of apoptosis 2 (BIRC3)
 Target Info 
Inhibitor
X-linked inhibitor of apoptosis protein (XIAP)
 Target Info 
Inhibitor
Cellular inhibitor of apoptosis 1 (BIRC2)
 Target Info 
Inhibitor