ID: ALA5192494

Max Phase: Preclinical

Molecular Formula: C28H47N2O9P

Molecular Weight: 586.66

Representations

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

Standard InChI:  InChI=1S/C28H47N2O9P/c1-3-4-5-6-7-8-9-10-11-19-37-25-15-12-14-24(21-25)16-17-27(32)29-18-13-20-38-40(35,36)39-22-26(28(33)34)30-23(2)31/h12,14-15,21,26H,3-11,13,16-20,22H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/t26-/m0/s1

Standard InChI Key:  BYFLRXAUDSFNRW-SANMLTNESA-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: 586.66

Molecular Weight (Monoisotopic): 586.3019

AlogP: 4.76

#Rotatable Bonds: 24

Polar Surface Area: 160.49

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.91

CX Basic pKa:

CX LogP: 4.09

CX LogD: -1.58

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.10

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