ID: ALA4779063

Max Phase: Preclinical

Molecular Formula: C23H44NO8P

Molecular Weight: 493.58

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H44NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)30-18-19-31-33(28,29)32-20-21(24)23(26)27/h9-10,21H,2-8,11-20,24H2,1H3,(H,26,27)(H,28,29)/b10-9-/t21-/m0/s1

Standard InChI Key:  BXCHMYBHHDEEPP-YUQDSPFASA-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: 493.58

Molecular Weight (Monoisotopic): 493.2805

AlogP: 5.11

#Rotatable Bonds: 23

Polar Surface Area: 145.38

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.52

CX Basic pKa: 9.38

CX LogP: 3.78

CX LogD: 0.75

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.08

Np Likeness Score: 0.92

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