ID: ALA5206379

Max Phase: Preclinical

Molecular Formula: C34H51N2O10P

Molecular Weight: 678.76

Representations

Canonical SMILES:  CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)c2ccc(C)cc2)C(=O)O)c1

Standard InChI:  InChI=1S/C34H51N2O10P/c1-3-4-5-6-7-8-9-10-11-21-44-30-14-12-13-27(22-30)17-20-32(38)35-23-29(37)24-45-47(42,43)46-25-31(34(40)41)36-33(39)28-18-15-26(2)16-19-28/h12-16,18-19,22,29,31,37H,3-11,17,20-21,23-25H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)(H,42,43)/t29-,31+/m1/s1

Standard InChI Key:  KLIGFZBOUZXBPW-VEEOACQBSA-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: 678.76

Molecular Weight (Monoisotopic): 678.3281

AlogP: 5.33

#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: 5.76

CX LogD: 0.05

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.07

Np Likeness Score: -0.21

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