ID: ALA5186458

Max Phase: Preclinical

Molecular Formula: C15H10FIN2O3S

Molecular Weight: 444.23

Representations

Canonical SMILES:  O=S(=O)(Nc1cccc(O)c1)c1ccc(F)c2ncc(I)cc12

Standard InChI:  InChI=1S/C15H10FIN2O3S/c16-13-4-5-14(12-6-9(17)8-18-15(12)13)23(21,22)19-10-2-1-3-11(20)7-10/h1-8,19-20H

Standard InChI Key:  FNVSLVCGTUWYPA-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: 444.23

Molecular Weight (Monoisotopic): 443.9441

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 79.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.46

CX Basic pKa:

CX LogP: 3.39

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.77

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