ID: ALA5202805

Max Phase: Preclinical

Molecular Formula: C31H53N2O10P

Molecular Weight: 644.74

Representations

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

Standard InChI:  InChI=1S/C31H53N2O10P/c1-3-5-7-8-9-10-11-12-13-20-41-27-16-14-15-25(21-27)18-19-29(35)32-22-26(34)23-42-44(39,40)43-24-28(31(37)38)33-30(36)17-6-4-2/h14-16,21,26,28,34H,3-13,17-20,22-24H2,1-2H3,(H,32,35)(H,33,36)(H,37,38)(H,39,40)/t26-,28+/m1/s1

Standard InChI Key:  BMRCIIZGJWUFPB-IAPPQJPRSA-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: 644.74

Molecular Weight (Monoisotopic): 644.3438

AlogP: 4.90

#Rotatable Bonds: 27

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: 4.99

CX LogD: -0.65

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.07

Np Likeness Score: -0.01

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