tetraethyl (3-(2-(4-isobutylphenyl)propanamido)propane-1,2-diyl) bis(phosphate)

ID: ALA5275757

Chembl Id: CHEMBL5275757

Max Phase: Preclinical

Molecular Formula: C24H43NO9P2

Molecular Weight: 551.55

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)OCC(CNC(=O)C(C)c1ccc(CC(C)C)cc1)OP(=O)(OCC)OCC

Standard InChI:  InChI=1S/C24H43NO9P2/c1-8-29-35(27,30-9-2)33-18-23(34-36(28,31-10-3)32-11-4)17-25-24(26)20(7)22-14-12-21(13-15-22)16-19(5)6/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,25,26)

Standard InChI Key:  PGTYZIGIPFOSFN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275757

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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

Calculated Properties

Molecular Weight: 551.55

Molecular Weight (Monoisotopic): 551.2413

AlogP: 5.87

#Rotatable Bonds: 19

Polar Surface Area: 118.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.12

References

1. Ramos-Inza S, Ruberte AC, Sanmartín C, Sharma AK, Plano D..  (2021)  NSAIDs: Old Acquaintance in the Pipeline for Cancer Treatment and Prevention─Structural Modulation, Mechanisms of Action, and Bright Future.,  64  (22.0): [PMID:34784195] [10.1021/acs.jmedchem.1c01460]

Source

Source(1):

• Scientific Literature