Details of the Drug

General Information of Drug (ID: DMOQIDG)

Drug Name
IAI-100
Synonyms ADAM inhibitors (cancer); IAI-102; INCB-3531; INCB-3619; A disintegrin and metalloprotease inhibitors (cancer), Incyte;ADAM inhibitors (cancer), Incyte; HER-2 sheddase inhibitors (cancer), Incyte
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.5
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H27N3O5
IUPAC Name
methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
Canonical SMILES
COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCC(=CC3)C4=CC=CC=C4)C(=O)NO
InChI
InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
InChIKey
CKZHFOKQZRZCPF-ROUUACIJSA-N
Cross-matching ID
PubChem CID
11625778
CAS Number
791826-72-7
TTD ID
D06EHW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mammalian disintegrin-metalloprotease (ADAM10) TTOMWSY ADA10_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 Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Mammalian disintegrin-metalloprotease (ADAM10) DTT ADAM10 9.12E-20 0.59 0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 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: 8679).
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. (Ligand id: 8679).