ID: ALA5206394

Max Phase: Preclinical

Molecular Formula: C26H45N2O9P

Molecular Weight: 560.63

Representations

Canonical SMILES:  CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@@H](N)C(=O)O)c1

Standard InChI:  InChI=1S/C26H45N2O9P/c1-2-3-4-5-6-7-8-9-10-16-35-23-13-11-12-21(17-23)14-15-25(30)28-18-22(29)19-36-38(33,34)37-20-24(27)26(31)32/h11-13,17,22,24,29H,2-10,14-16,18-20,27H2,1H3,(H,28,30)(H,31,32)(H,33,34)/t22-,24-/m1/s1

Standard InChI Key:  TWRQLJUTKHZFPT-ISKFKSNPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 560.63

Molecular Weight (Monoisotopic): 560.2863

AlogP: 3.55

#Rotatable Bonds: 23

Polar Surface Area: 177.64

Molecular Species: ZWITTERION

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.55

CX Basic pKa: 9.38

CX LogP: 2.00

CX LogD: -1.06

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: 0.09

References

1. Sayama M, Uwamizu A, Ikubo M, Chen L, Yan G, Otani Y, Inoue A, Aoki J, Ohwada T..  (2021)  Switching Lysophosphatidylserine G Protein-Coupled Receptor Agonists to Antagonists by Acylation of the Hydrophilic Serine Amine.,  64  (14.0): [PMID:34233115] [10.1021/acs.jmedchem.1c00347]

Source

Source(1):

• Scientific Literature