ID: ALA4759762

Max Phase: Preclinical

Molecular Formula: C29H34NO11P

Molecular Weight: 603.56

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H34NO11P/c1-36-18-25(41-42(34,35)39-20-26(30)29(32)33)19-38-28(31)15-14-22-9-5-6-13-27(22)37-17-21-8-7-12-24(16-21)40-23-10-3-2-4-11-23/h2-13,16,25-26H,14-15,17-20,30H2,1H3,(H,32,33)(H,34,35)/t25-,26+/m1/s1

Standard InChI Key:  PTQYXUFPQFSGGD-FTJBHMTQSA-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: 603.56

Molecular Weight (Monoisotopic): 603.1869

AlogP: 4.09

#Rotatable Bonds: 18

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: 2.08

CX LogD: -0.90

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 0.13

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