(Z)-Octadec-9-enoic acid (R)-2-[((S)-2-amino-2-carboxy-ethoxy)-hydroxy-phosphoryloxy]-3-propoxy-propyl ester

ID: ALA4776455

PubChem CID: 162643129

Max Phase: Preclinical

Molecular Formula: C27H52NO9P

Molecular Weight: 565.69

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C27H52NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)35-22-24(21-34-20-4-2)37-38(32,33)36-23-25(28)27(30)31/h11-12,24-25H,3-10,13-23,28H2,1-2H3,(H,30,31)(H,32,33)/b12-11-/t24-,25+/m1/s1

Standard InChI Key: SORCBKREEKTZJV-MMHKTWFYSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Gpr34 G protein-coupled receptor 34 (411 Activities)

Discover Target: Gpr34

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

P2ry10 Putative P2Y purinoceptor 10 (276 Activities)

Discover Target: P2ry10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated Properties

Molecular Weight: 565.69	Molecular Weight (Monoisotopic): 565.3380	AlogP: 5.91	#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: 4.62	CX LogD: 1.64
Aromatic Rings: ┄	Heavy Atoms: 38	QED Weighted: 0.05	Np Likeness Score: 0.77

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]

(Z)-Octadec-9-enoic acid (R)-2-[((S)-2-amino-2-carboxy-ethoxy)-hydroxy-phosphoryloxy]-3-propoxy-propyl ester

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source