ID: ALA5195222

Max Phase: Preclinical

Molecular Formula: C16H12FIN2O2S

Molecular Weight: 442.25

Representations

Canonical SMILES:  O=S(=O)(NCc1ccccc1)c1ccc(F)c2ncc(I)cc12

Standard InChI:  InChI=1S/C16H12FIN2O2S/c17-14-6-7-15(13-8-12(18)10-19-16(13)14)23(21,22)20-9-11-4-2-1-3-5-11/h1-8,10,20H,9H2

Standard InChI Key:  SNRRBTGXWQLTQD-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: 442.25

Molecular Weight (Monoisotopic): 441.9648

AlogP: 3.46

#Rotatable Bonds: 4

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: 9.46

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.96

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