ID: ALA4746971

Max Phase: Preclinical

Molecular Formula: C31H52NO9P

Molecular Weight: 613.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCc1ccccc1)OP(=O)(O)OC[C@H](N)C(=O)O

Standard InChI:  InChI=1S/C31H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(33)39-25-28(24-38-23-27-20-17-16-18-21-27)41-42(36,37)40-26-29(32)31(34)35/h9-10,16-18,20-21,28-29H,2-8,11-15,19,22-26,32H2,1H3,(H,34,35)(H,36,37)/b10-9-/t28-,29+/m1/s1

Standard InChI Key:  CLPCIRZHATVKCL-BDZCPYMJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 613.73

Molecular Weight (Monoisotopic): 613.3380

AlogP: 6.70

#Rotatable Bonds: 27

Polar Surface Area: 154.61

Molecular Species: ZWITTERION

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.43

CX Basic pKa: 9.38

CX LogP: 5.46

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.04

Np Likeness Score: 0.62

References

1. Nakamura S,Sayama M,Uwamizu A,Jung S,Ikubo M,Otani Y,Kano K,Omi J,Inoue A,Aoki J,Ohwada T.  (2020)  Non-naturally Occurring Regio Isomer of Lysophosphatidylserine Exhibits Potent Agonistic Activity toward G Protein-Coupled Receptors.,  63  (17): [PMID:32787112] [10.1021/acs.jmedchem.0c01126]

Source

Source(1):

• Scientific Literature