ID: ALA389052

Max Phase: Preclinical

Molecular Formula: C16H10I2O3

Molecular Weight: 504.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1

Standard InChI:  InChI=1S/C16H10I2O3/c1-8-14(10-4-2-3-5-13(10)21-8)15(19)9-6-11(17)16(20)12(18)7-9/h2-7,20H,1H3

Standard InChI Key:  QLUUKNMPBTWGBB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 504.06

Molecular Weight (Monoisotopic): 503.8719

AlogP: 4.89

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.61

CX Basic pKa:

CX LogP: 5.35

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: -0.20

References

1. Locuson CW, Suzuki H, Rettie AE, Jones JP..  (2004)  Charge and substituent effects on affinity and metabolism of benzbromarone-based CYP2C19 inhibitors.,  47  (27): [PMID:15615526] [10.1021/jm049605m]

2.  (2016)  Use of small molecule inhibitors targeting eya tyrosine phosphatase, 

3.  (2017)  Use of small molecule inhibitors targeting EYA tyrosine phosphatase, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data