ID: ALA5190748

Max Phase: Preclinical

Molecular Formula: C33H55N2O10P

Molecular Weight: 670.78

Representations

Canonical SMILES:  CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C2CCCCC2)C(=O)O)c1

Standard InChI:  InChI=1S/C33H55N2O10P/c1-2-3-4-5-6-7-8-9-13-21-43-29-18-14-15-26(22-29)19-20-31(37)34-23-28(36)24-44-46(41,42)45-25-30(33(39)40)35-32(38)27-16-11-10-12-17-27/h14-15,18,22,27-28,30,36H,2-13,16-17,19-21,23-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/t28-,30+/m1/s1

Standard InChI Key:  VKFRLXHEIUAYBJ-DGPALRBDSA-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: 670.78

Molecular Weight (Monoisotopic): 670.3594

AlogP: 5.29

#Rotatable Bonds: 25

Polar Surface Area: 180.72

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.89

CX Basic pKa:

CX LogP: 5.51

CX LogD: -0.12

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.07

Np Likeness Score: -0.19

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