ID: ALA4849726

Max Phase: Preclinical

Molecular Formula: C11H8ClN3S2

Molecular Weight: 281.79

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1cnc(CNc2ccc3sncc3c2)s1

Standard InChI:  InChI=1S/C11H8ClN3S2/c12-10-5-14-11(16-10)6-13-8-1-2-9-7(3-8)4-15-17-9/h1-5,13H,6H2

Standard InChI Key:  GFNPFAVLEASBJZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 281.79

Molecular Weight (Monoisotopic): 280.9848

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.60

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.59

References

1. Barilli A, Aldegheri L, Bianchi F, Brault L, Brodbeck D, Castelletti L, Feriani A, Lingard I, Myers R, Nola S, Piccoli L, Pompilio D, Raveglia LF, Salvagno C, Tassini S, Virginio C, Sabat M..  (2021)  From High-Throughput Screening to Target Validation: Benzo[d]isothiazoles as Potent and Selective Agonists of Human Transient Receptor Potential Cation Channel Subfamily M Member 5 Possessing In Vivo Gastrointestinal Prokinetic Activity in Rodents.,  64  (9.0): [PMID:33890770] [10.1021/acs.jmedchem.1c00065]

Source

Source(1):

• Scientific Literature