Details of the Drug

General Information of Drug (ID: DM89LKQ)

Drug Name
US9617250, Example 1 Example 204 of D1
Synonyms CHEMBL3124957; BDBM50165434; SCHEMBL3214485; BDBM317453; US9617250, Example 1 Example 204 of D1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 496.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C27H36N4O5
IUPAC Name
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(2-methyl-6-pentan-3-ylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
Canonical SMILES
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)C)C(CC)CC)C)OC[C@H](CNC(=O)CO)O
InChI
InChI=1S/C27H36N4O5/c1-6-18(7-2)23-12-21(10-17(5)29-23)27-30-26(31-36-27)20-9-16(4)25(19(8-3)11-20)35-15-22(33)13-28-24(34)14-32/h9-12,18,22,32-33H,6-8,13-15H2,1-5H3,(H,28,34)/t22-/m0/s1
InChIKey
CHIUPZSZKBJIHD-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
25031140
ChEBI ID
CHEMBL3124957
TTD ID
D04NEO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyridin-4-yl derivatives. US9617250.