ID: ALA4082237

Max Phase: Preclinical

Molecular Formula: C13H10N2O2S

Molecular Weight: 258.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C13H10N2O2S/c14-10-11-6-8-13(9-7-11)18(16,17)15-12-4-2-1-3-5-12/h1-9,15H

Standard InChI Key:  ONKDTTLIURIIHI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 258.30

Molecular Weight (Monoisotopic): 258.0463

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 69.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa:

CX LogP: 2.32

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -1.95

References

1. Fales KR, Njoroge FG, Brooks HB, Thibodeaux S, Torrado A, Si C, Toth JL, Mc Cowan JR, Roth KD, Thrasher KJ, Frimpong K, Lee MR, Dally RD, Shepherd TA, Durham TB, Margolis BJ, Wu Z, Wang Y, Atwell S, Wang J, Hui YH, Meier TI, Konicek SA, Geeganage S..  (2017)  Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model.,  60  (23): [PMID:29072452] [10.1021/acs.jmedchem.7b01046]

Source

Source(1):

• Scientific Literature