((4-(2-(4-(difluoro(phosphono)methyl)benzyl)-3-oxo-2,3-diphenylpropyl)-2-(isopropoxycarbonyl)phenyl)difluoromethyl)phosphonic acid

ID: ALA5285288

Chembl Id: CHEMBL5285288

Max Phase: Preclinical

Molecular Formula: C34H32F4O9P2

Molecular Weight: 722.56

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)c1cc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)ccc1C(F)(F)P(=O)(O)O

Standard InChI:  InChI=1S/C34H32F4O9P2/c1-22(2)47-31(40)28-19-24(15-18-29(28)34(37,38)49(44,45)46)21-32(26-11-7-4-8-12-26,30(39)25-9-5-3-6-10-25)20-23-13-16-27(17-14-23)33(35,36)48(41,42)43/h3-19,22H,20-21H2,1-2H3,(H2,41,42,43)(H2,44,45,46)

Standard InChI Key:  ATKHRGIHWVRSDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285288

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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: 722.56

Molecular Weight (Monoisotopic): 722.1458

AlogP: 7.31

#Rotatable Bonds: 13

Polar Surface Area: 158.43

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.19

CX Basic pKa: ┄

CX LogP: 7.01

CX LogD: 1.49

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.05

Np Likeness Score: -0.19

References

1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature