SID49716275

ID: ALA1456537

Chembl Id: CHEMBL1456537

PubChem CID: 24789806

Max Phase: Preclinical

Molecular Formula: C26H20FN3O6

Molecular Weight: 489.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)N/C(=C\c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O)Nc1ccccc1F

Standard InChI:  InChI=1S/C26H20FN3O6/c27-19-6-2-3-7-20(19)28-23(31)14-30-24(32)21(29-26(30)35)13-18-5-1-4-8-22(18)36-15-16-9-11-17(12-10-16)25(33)34/h1-13H,14-15H2,(H,28,31)(H,29,35)(H,33,34)/b21-13-

Standard InChI Key:  GUFZRZRCDBQRIO-BKUYFWCQSA-N

Alternative Forms

1. Parent:

   

   ALA1456537

   4-[(2-{[(4Z)-1-{[(2-Fluorophenyl)carbamoyl]methyl}-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)methyl]benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 489.46

Molecular Weight (Monoisotopic): 489.1336

AlogP: 3.63

#Rotatable Bonds: 8

Polar Surface Area: 125.04

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 0.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays