Details of the Drug

General Information of Drug (ID: DM1JGDM)

Drug Name

Lpc-Ether

Synonyms

LPC-ETHER; 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE; LPE; 1-Octadecyl-sn-glycero-3-phosphocholine; AC1L9K7A; CBiol_001783; SCHEMBL11889677; Bio1_000558; Bio1_000069; Bio1_001047; ZINC8860508; DB03633; O-(1-O-Octadecyl-L-glycero-3-phospho)choline; SR-01000946544; SR-01000946544-1; (4S,7R)-4,7-dihydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

510.7

Logarithm of the Partition Coefficient (xlogp)

7.1

Rotatable Bond Count (rotbonds)

26

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C26H57NO6P+
IUPAC Name: 2-[hydroxy-[(2R)-2-hydroxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Canonical SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI: InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
InChIKey: XKBJVQHMEXMFDZ-AREMUKBSSA-O