Details of the Drug

General Information of Drug (ID: DM51NI0)

Drug Name
AK-295
Synonyms Vasolex; AK-265; AK-275; CX-295; Calpain inhibitors (neuropathy); Calpain inhibitors (neuropathy), AxoTect; Calpain inhibitors, Cortex/Alkermes
Indication
Disease Entry ICD 11 Status REF
Cerebral infarction 8B11.5Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 504.6
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H40N4O6
IUPAC Name
benzyl N-[(2S)-4-methyl-1-[[1-(3-morpholin-4-ylpropylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]carbamate
Canonical SMILES
CCC(C(=O)C(=O)NCCCN1CCOCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21?,22-/m0/s1
InChIKey
TZVQRMYLYQNBOA-KEKNWZKVSA-N
Cross-matching ID
PubChem CID
183798
CAS Number
160399-35-9
TTD ID
D00QHT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calpain-2 (CAPN2) TTG5QB7 CAN2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cerebral infarction
ICD Disease Classification 8B11.5Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Calpain-2 (CAPN2) DTT CAPN2 5.15E-14 0.35 1.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007674)
2 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. (Target id: 2336).