ID: ALA5196983

Max Phase: Preclinical

Molecular Formula: C30H51N2O10P

Molecular Weight: 630.72

Representations

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

Standard InChI:  InChI=1S/C30H51N2O10P/c1-3-5-6-7-8-9-10-11-12-19-40-26-16-13-15-24(20-26)17-18-28(34)31-21-25(33)22-41-43(38,39)42-23-27(30(36)37)32-29(35)14-4-2/h13,15-16,20,25,27,33H,3-12,14,17-19,21-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H,38,39)/t25-,27+/m1/s1

Standard InChI Key:  WEUOSETWFXYBRV-VPUSJEBWSA-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: 630.72

Molecular Weight (Monoisotopic): 630.3281

AlogP: 4.51

#Rotatable Bonds: 26

Polar Surface Area: 180.72

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.89

CX Basic pKa:

CX LogP: 4.54

CX LogD: -1.12

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: -0.02

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