ID: ALA4745025

Max Phase: Preclinical

Molecular Formula: C25H42NO9P

Molecular Weight: 531.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCOc1ccccc1CCC(=O)OCCOP(=O)(O)OC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C25H42NO9P/c1-2-3-4-5-6-7-8-9-12-17-32-23-14-11-10-13-21(23)15-16-24(27)33-18-19-34-36(30,31)35-20-22(26)25(28)29/h10-11,13-14,22H,2-9,12,15-20,26H2,1H3,(H,28,29)(H,30,31)/t22-/m0/s1

Standard InChI Key:  KYMSJJYTKTYTGI-QFIPXVFZSA-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: 531.58

Molecular Weight (Monoisotopic): 531.2597

AlogP: 4.62

#Rotatable Bonds: 22

Polar Surface Area: 154.61

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.52

CX Basic pKa: 9.38

CX LogP: 3.33

CX LogD: 0.30

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: 0.34

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