ID: ALA4877434

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S

Molecular Weight: 330.37

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc2c(c1)cc(C(=O)O)n2Cc1ccccc1

Standard InChI:  InChI=1S/C16H14N2O4S/c17-23(21,22)13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)(H2,17,21,22)

Standard InChI Key:  DTQPWALOUFZVMH-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: 330.37

Molecular Weight (Monoisotopic): 330.0674

AlogP: 2.04

#Rotatable Bonds: 4

Polar Surface Area: 102.39

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.36

CX Basic pKa:

CX LogP: 2.20

CX LogD: -1.21

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.48

References

1. Crocetti L, Guerrini G, Puglioli S, Giovannoni MP, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Wang J, Dahl G..  (2021)  Design and synthesis of the first indole-based blockers of Panx-1 channel.,  223  [PMID:34174741] [10.1016/j.ejmech.2021.113650]

Source

Source(1):

• Scientific Literature