ID: ALA5170671

Max Phase: Preclinical

Molecular Formula: C16H12FIN2O3S

Molecular Weight: 458.25

Representations

Canonical SMILES:  COc1cccc(NS(=O)(=O)c2ccc(F)c3ncc(I)cc23)c1

Standard InChI:  InChI=1S/C16H12FIN2O3S/c1-23-12-4-2-3-11(8-12)20-24(21,22)15-6-5-14(17)16-13(15)7-10(18)9-19-16/h2-9,20H,1H3

Standard InChI Key:  CHULXTJJFUIECU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 458.25

Molecular Weight (Monoisotopic): 457.9597

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.46

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -2.10

References

1. Palei S, Weisner J, Vogt M, Gontla R, Buchmuller B, Ehrt C, Grabe T, Kleinbölting S, Müller M, Clever GH, Rauh D, Summerer D..  (2022)  A high-throughput effector screen identifies a novel small molecule scaffold for inhibition of ten-eleven translocation dioxygenase 2.,  13  (12.0): [PMID:36545435] [10.1039/d2md00186a]

Source

Source(1):

• Scientific Literature