Details of the Drug

General Information of Drug (ID: DMLEKUY)

Drug Name
APG-1387
Synonyms AKLBERUGKZNEJY-RTEPGWBGSA-N; SCHEMBL15490706
Indication
Disease Entry ICD 11 Status REF
Haematological malignancy 2B33.Y Phase 1 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Nasopharyngeal carcinoma 2B6B Investigative [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1157.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C60H72N10O10S2
IUPAC Name
(5S,8S,10aR)-3-[3-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-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)S(=O)(=O)C5=CC(=CC=C5)S(=O)(=O)N6CC[C@H]7CC[C@H](N7C(=O)[C@H](C6)NC(=O)[C@H](C)NC)C(=O)NC(C8=CC=CC=C8)C9=CC=CC=C9)NC
InChI
InChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t39-,40-,45+,46+,49-,50-,51-,52-/m0/s1
InChIKey
AKLBERUGKZNEJY-RTEPGWBGSA-N
Cross-matching ID
PubChem CID
73336238
CAS Number
1570231-89-8
UNII
E53VN70K2X
DrugBank ID
DB16095
TTD ID
D0NP8P
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
Inhibitor of apoptosis protein (hIAP) TTS74QB XIAP_HUMAN ; BIRC2_HUMAN ; BIRC3_HUMAN ; BIRC1_HUMAN ; BIRC7_HUMAN ; BIRC5_HUMAN Inhibitor [1]
X-linked inhibitor of apoptosis protein (XIAP) TTR7B60 XIAP_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 XIAP Limits Autophagic Degradation of Sox2 and Is A Therapeutic Target in Nasopharyngeal Carcinoma Stem Cells.Theranostics. 2018 Feb 5;8(6):1494-1510.