Details of the Drug

General Information of Drug (ID: DMBMYKQ)

Drug Name
PMID22564207C25b
Synonyms CEP-28122; 1022958-60-6; GTPL8139; EX-A1541; ZINC84654307; BDBM50389154; CS-5176; NCGC00387821-03; HY-18030
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 539.1
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H35ClN6O3
IUPAC Name
(1S,2S,3R,4R)-3-[[5-chloro-2-[[(7S)-4-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Canonical SMILES
COC1=C(C=CC2=C1CC[C@H](CC2)N3CCOCC3)NC4=NC=C(C(=N4)N[C@@H]5[C@@H]6C[C@H]([C@@H]5C(=O)N)C=C6)Cl
InChI
InChI=1S/C28H35ClN6O3/c1-37-25-20-8-7-19(35-10-12-38-13-11-35)6-4-16(20)5-9-22(25)32-28-31-15-21(29)27(34-28)33-24-18-3-2-17(14-18)23(24)26(30)36/h2-3,5,9,15,17-19,23-24H,4,6-8,10-14H2,1H3,(H2,30,36)(H2,31,32,33,34)/t17-,18+,19+,23+,24-/m1/s1
InChIKey
LAJAFFLJAJMYLK-CVOKMOJFSA-N
Cross-matching ID
PubChem CID
57325421
CAS Number
1431697-87-8
TTD ID
D09AID

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ALK tyrosine kinase receptor (ALK) TTPMQSO ALK_HUMAN Inhibitor [1]
Omphalocele kinase 1 (NUAK1) TT65FL0 NUAK1_HUMAN Inhibitor [1]
Proto-oncogene c-Fer (FER) TTRA9G0 FER_HUMAN Inhibitor [1]
Proto-oncogene c-Fes (FES) TTLBY21 FES_HUMAN Inhibitor [1]
Ribosomal protein S6 kinase alpha-2 (RSK2) TT0ZW9O KS6A2_HUMAN Inhibitor [1]
Ribosomal protein S6 kinase alpha-3 (RSK3) TTUM2ZR KS6A3_HUMAN Inhibitor [1]
Ribosomal protein S6 kinase alpha-6 (RSK6) TT3KYWB KS6A6_HUMAN Inhibitor [1]
Serine/threonine-protein kinase Chk2 (RAD53) TT9ABMF CHK2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ALK tyrosine kinase receptor (ALK) DTT ALK 7.19E-15 0.18 0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of an orally efficacious inhibitor of anaplastic lymphoma kinase. J Med Chem. 2012 May 24;55(10):4580-93.