Details of the Drug

General Information of Drug (ID: DMYOMSC)

Drug Name
Aderbasib
Synonyms INCB-007839; INCB-7839; Sheddase inhibitors (anticancer), Incyte; ADAM inhibitors (oral, cancer), Incyte
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.5
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H28N4O5
IUPAC Name
methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
Canonical SMILES
COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
InChI
InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKey
DJXMSZSZEIKLQZ-IRXDYDNUSA-N
Cross-matching ID
PubChem CID
16070111
CAS Number
791828-58-5
DrugBank ID
DB05033
TTD ID
D02CZF
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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 Modulator [2]
TNF alpha converting enzyme (ADAM17) TT6AZXG ADA17_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Breast tissue
The Studied Disease Breast cancer [ICD-11:2C82]
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
TNF alpha converting enzyme (ADAM17) DTT ADAM17 3.03E-08 0.15 0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02141451) INCB7839 With Rituximab After Autologous Hematopoietic Cell Transplantation for Diffuse Large B Cell Non-Hodgkin Lymphoma. U.S. National Institutes of Health.
2 Company report (Incyte)
3 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.