ID: ALA5208556

Max Phase: Preclinical

Molecular Formula: C29H49N2O10P

Molecular Weight: 616.69

Representations

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

Standard InChI:  InChI=1S/C29H49N2O10P/c1-3-5-6-7-8-9-10-11-12-18-39-25-15-13-14-23(19-25)16-17-28(34)30-20-24(32)21-40-42(37,38)41-22-26(29(35)36)31-27(33)4-2/h13-15,19,24,26,32H,3-12,16-18,20-22H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)(H,37,38)/t24-,26+/m1/s1

Standard InChI Key:  GUBNCIVJPQSDPX-RSXGOPAZSA-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: 616.69

Molecular Weight (Monoisotopic): 616.3125

AlogP: 4.12

#Rotatable Bonds: 25

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: 4.10

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.07

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