ID: ALA2177392

Max Phase: Preclinical

Molecular Formula: C52H97N8O18P

Molecular Weight: 1153.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCN(C)CCCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)O

Standard InChI:  InChI=1S/C52H97N8O18P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-27-46(68)75-36-41(37-77-79(73,74)76-32-31-60(6,7)8)78-47(69)28-23-25-30-59(5)29-24-22-26-42(50(70)54-33-43(64)53-35-45(66)67)57-52(72)49(39(3)62)58-44(65)34-55-51(71)48(38(2)61)56-40(4)63/h38-39,41-42,48-49,61-62H,9-37H2,1-8H3,(H7-,53,54,55,56,57,58,63,64,65,66,67,70,71,72,73,74)/t38-,39-,41-,42+,48+,49+/m1/s1

Standard InChI Key:  NKIOGTPINVPWPB-ODNLDRMQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1153.36

Molecular Weight (Monoisotopic): 1152.6658

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Turner WW, Hartvigsen K, Boullier A, Montano EN, Witztum JL, VanNieuwenhze MS..  (2012)  Design and synthesis of a stable oxidized phospholipid mimic with specific binding recognition for macrophage scavenger receptors.,  55  (18): [PMID:22934615] [10.1021/jm300685s]

Source

Source(1):

• Scientific Literature