5-Chloro-N-((5-chlorothiazol-2-yl)methyl)benzo[d]isothiazol-6-amine

ID: ALA4863993

Chembl Id: CHEMBL4863993

PubChem CID: 164619590

Max Phase: Preclinical

Molecular Formula: C11H7Cl2N3S2

Molecular Weight: 316.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cnc(CNc2cc3sncc3cc2Cl)s1

Standard InChI:  InChI=1S/C11H7Cl2N3S2/c12-7-1-6-3-16-18-9(6)2-8(7)14-5-11-15-4-10(13)17-11/h1-4,14H,5H2

Standard InChI Key:  GFNMKESSHVFPQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4863993

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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

Calculated Properties

Molecular Weight: 316.24

Molecular Weight (Monoisotopic): 314.9458

AlogP: 4.67

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.52

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]

2. Sabat M, Raveglia LF, Aldegheri L, Barilli A, Bianchi F, Brault L, Brodbeck D, Feriani A, Lingard I, Miura J, Myers R, Piccoli L, Tassini S, Tyhonas J, Ton-Nu T, Wang H, Virginio C..  (2022)  The discovery of (1R, 3R)-1-(3-chloro-5-fluorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile, a potent and selective agonist of human transient receptor potential cation channel subfamily m member 5 (TRPM5) and evaluation of as a potential gastrointestinal prokinetic agent.,  76  [PMID:36402081] [10.1016/j.bmc.2022.117084]

Source

Source(1):

• Scientific Literature