4-((4-((1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl)-2-iodophenoxy)methyl)benzoic acid

ID: ALA3360908

Chembl Id: CHEMBL3360908

PubChem CID: 6504357

Max Phase: Preclinical

Molecular Formula: C20H17IN2O5

Molecular Weight: 492.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O

Standard InChI:  InChI=1S/C20H17IN2O5/c1-2-23-18(24)16(22-20(23)27)10-13-5-8-17(15(21)9-13)28-11-12-3-6-14(7-4-12)19(25)26/h3-10H,2,11H2,1H3,(H,22,27)(H,25,26)/b16-10+

Standard InChI Key:  KQGWVYRXAQEKEX-MHWRWJLKSA-N

Alternative Forms

1. Parent:

   

   ALA3360908

   4-({4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy}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: 492.27

Molecular Weight (Monoisotopic): 492.0182

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 3.41

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.79

References

1. Hou X, Li R, Li K, Yu X, Sun JP, Fang H..  (2014)  Fast identification of novel lymphoid tyrosine phosphatase inhibitors using target-ligand interaction-based virtual screening.,  57  (22): [PMID:25372368] [10.1021/jm500692u]

Source

Source(1):

• Scientific Literature