ID: ALA5173988

Max Phase: Preclinical

Molecular Formula: C10H8FIN2O2S

Molecular Weight: 366.15

Representations

Canonical SMILES:  CNS(=O)(=O)c1ccc(F)c2ncc(I)cc12

Standard InChI:  InChI=1S/C10H8FIN2O2S/c1-13-17(15,16)9-3-2-8(11)10-7(9)4-6(12)5-14-10/h2-5,13H,1H3

Standard InChI Key:  XJKLOGYRZOWHPS-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: 366.15

Molecular Weight (Monoisotopic): 365.9335

AlogP: 1.89

#Rotatable Bonds: 2

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.48

CX Basic pKa:

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -2.26

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