(S)-tetraethyl (3-(biphenyl-4-yl)-2-(3-(biphenyl-4-yl)acrylamido)propanamido)methylenediphosphonate

ID: ALA5172462

Chembl Id: CHEMBL5172462

PubChem CID: 168270250

Max Phase: Preclinical

Molecular Formula: C39H46N2O8P2

Molecular Weight: 732.75

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C39H46N2O8P2/c1-5-46-50(44,47-6-2)39(51(45,48-7-3)49-8-4)41-38(43)36(29-31-21-26-35(27-22-31)33-17-13-10-14-18-33)40-37(42)28-23-30-19-24-34(25-20-30)32-15-11-9-12-16-32/h9-28,36,39H,5-8,29H2,1-4H3,(H,40,42)(H,41,43)/b28-23+/t36-/m0/s1

Standard InChI Key:  UDORQAZNJOIXPJ-KXULKXHNSA-N

Alternative Forms

1. Parent:

   

   ALA5172462

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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: 732.75

Molecular Weight (Monoisotopic): 732.2729

AlogP: 8.69

#Rotatable Bonds: 19

Polar Surface Area: 129.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.66

CX Basic pKa:

CX LogP: 8.27

CX LogD: 8.27

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: -0.09

References

1. Zhao Y, Guan YY, Zhao F, Yu T, Zhang SJ, Zhang YZ, Duan YC, Zhou XL..  (2022)  Recent strategies targeting Embryonic Ectoderm Development (EED) for cancer therapy: Allosteric inhibitors, PPI inhibitors, and PROTACs.,  231  [PMID:35093670] [10.1016/j.ejmech.2022.114144]

Source

Source(1):

• Scientific Literature