ID: ALA4876211

Max Phase: Preclinical

Molecular Formula: C12H11ClN4S

Molecular Weight: 278.77

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(Cl)cnc1CNc1ccc2sncc2c1

Standard InChI:  InChI=1S/C12H11ClN4S/c1-17-11(13)6-15-12(17)7-14-9-2-3-10-8(4-9)5-16-18-10/h2-6,14H,7H2,1H3

Standard InChI Key:  CSSDJSDSVXAGMG-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: 278.77

Molecular Weight (Monoisotopic): 278.0393

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 42.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.80

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