ID: ALA5198851

Max Phase: Preclinical

Molecular Formula: C13H12FIN2O2S

Molecular Weight: 406.22

Representations

Canonical SMILES:  O=S(=O)(c1ccc(F)c2ncc(I)cc12)N1CCCC1

Standard InChI:  InChI=1S/C13H12FIN2O2S/c14-11-3-4-12(10-7-9(15)8-16-13(10)11)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2

Standard InChI Key:  KRIGSBSLNTWGPV-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: 406.22

Molecular Weight (Monoisotopic): 405.9648

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -2.30

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