ID: ALA4782077

Max Phase: Preclinical

Molecular Formula: C25H48NO9P

Molecular Weight: 537.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC)COP(=O)(O)OC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C25H48NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)35-22(19-32-2)20-33-36(30,31)34-21-23(26)25(28)29/h10-11,22-23H,3-9,12-21,26H2,1-2H3,(H,28,29)(H,30,31)/b11-10-/t22-,23+/m1/s1

Standard InChI Key:  LTXGWCJLRMNDPV-MCNIBRDVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 537.63

Molecular Weight (Monoisotopic): 537.3067

AlogP: 5.13

#Rotatable Bonds: 25

Polar Surface Area: 154.61

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.47

CX Basic pKa: 9.38

CX LogP: 3.74

CX LogD: 0.76

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.06

Np Likeness Score: 1.06

References

1. Nakamura S,Sayama M,Uwamizu A,Jung S,Ikubo M,Otani Y,Kano K,Omi J,Inoue A,Aoki J,Ohwada T.  (2020)  Non-naturally Occurring Regio Isomer of Lysophosphatidylserine Exhibits Potent Agonistic Activity toward G Protein-Coupled Receptors.,  63  (17): [PMID:32787112] [10.1021/acs.jmedchem.0c01126]

Source

Source(1):

• Scientific Literature