ID: ALA4795101

Max Phase: Preclinical

Molecular Formula: C26H50NO8P

Molecular Weight: 535.66

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H50NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25(28)33-21-18-16-19-22-34-36(31,32)35-23-24(27)26(29)30/h9-10,24H,2-8,11-23,27H2,1H3,(H,29,30)(H,31,32)/b10-9-/t24-/m0/s1

Standard InChI Key:  DJEJEZCTGDBUIC-DHSLYTQISA-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: 535.66

Molecular Weight (Monoisotopic): 535.3274

AlogP: 6.28

#Rotatable Bonds: 26

Polar Surface Area: 145.38

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.62

CX Basic pKa: 9.38

CX LogP: 4.88

CX LogD: 1.77

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.05

Np Likeness Score: 0.88

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