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ID: ALA4756147
Max Phase: Preclinical
Molecular Formula: C27H30NO10P
Molecular Weight: 559.51
Molecule Type: Unknown
Associated Items:
ID: ALA4756147
Max Phase: Preclinical
Molecular Formula: C27H30NO10P
Molecular Weight: 559.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N[C@@H](COP(=O)(O)OCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
Standard InChI: InChI=1S/C27H30NO10P/c28-24(27(30)31)19-37-39(32,33)36-16-15-34-26(29)14-13-21-8-4-5-12-25(21)35-18-20-7-6-11-23(17-20)38-22-9-2-1-3-10-22/h1-12,17,24H,13-16,18-19,28H2,(H,30,31)(H,32,33)/t24-/m0/s1
Standard InChI Key: ZZXYRMGFBJERKK-DEOSSOPVSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 559.51 | Molecular Weight (Monoisotopic): 559.1607 | AlogP: 4.08 | #Rotatable Bonds: 16 |
Polar Surface Area: 163.84 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 1.52 | CX Basic pKa: 9.38 | CX LogP: 2.12 | CX LogD: -0.91 |
Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: 0.06 |
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] |
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