ID: ALA2391053

Max Phase: Preclinical

Molecular Formula: C19H18N2O3S

Molecular Weight: 354.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(/C=N\O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1

Standard InChI:  InChI=1S/C19H18N2O3S/c1-14-16(13-20-22)12-19(21(14)17-6-4-3-5-7-17)15-8-10-18(11-9-15)25(2,23)24/h3-13,22H,1-2H3/b20-13-

Standard InChI Key:  MLIVTOYHMFZQFE-MOSHPQCFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.43

Molecular Weight (Monoisotopic): 354.1038

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 71.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.83

CX Basic pKa: 2.26

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -1.36

References

1. Battilocchio C, Poce G, Alfonso S, Porretta GC, Consalvi S, Sautebin L, Pace S, Rossi A, Ghelardini C, Di Cesare Mannelli L, Schenone S, Giordani A, Di Francesco L, Patrignani P, Biava M..  (2013)  A class of pyrrole derivatives endowed with analgesic/anti-inflammatory activity.,  21  (13): [PMID:23680444] [10.1016/j.bmc.2013.04.031]

Source

Source(1):

• Scientific Literature