ID: ALA4758243

Max Phase: Preclinical

Molecular Formula: C30H36NO11P

Molecular Weight: 617.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC[C@H](COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)OP(=O)(O)OC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C30H36NO11P/c1-2-37-19-26(42-43(35,36)40-21-27(31)30(33)34)20-39-29(32)16-15-23-10-6-7-14-28(23)38-18-22-9-8-13-25(17-22)41-24-11-4-3-5-12-24/h3-14,17,26-27H,2,15-16,18-21,31H2,1H3,(H,33,34)(H,35,36)/t26-,27+/m1/s1

Standard InChI Key:  PWIBLZZVGUIXAU-SXOMAYOGSA-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: 617.59

Molecular Weight (Monoisotopic): 617.2026

AlogP: 4.48

#Rotatable Bonds: 19

Polar Surface Area: 173.07

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.43

CX Basic pKa: 9.38

CX LogP: 2.43

CX LogD: -0.54

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: 0.05

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