ID: ALA5282131

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O4S

Molecular Weight: 340.79

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl

Standard InChI:  InChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)

Standard InChI Key:  QQLNFWFHBAFHPR-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: 340.79

Molecular Weight (Monoisotopic): 340.0285

AlogP: 2.30

#Rotatable Bonds: 5

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.26

CX Basic pKa:

CX LogP: 2.69

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.44

References

1. Newton E, Starcovic SA, Menze M, Konkle ME, Long TE, Hazlehurst LA, Huber JD, Robart AR, Geldenhuys WJ..  (2023)  Development of a fluorescence screening assay for binding partners of the iron-sulfur mitochondrial protein mitoNEET.,  89  [PMID:37137430] [10.1016/j.bmcl.2023.129310]

2. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]

Source

Source(2):

• Scientific Literature
• University of Dundee - T. cruzi data