ID: ALA4535137

Max Phase: Preclinical

Molecular Formula: C23H27NO2S2

Molecular Weight: 413.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCSCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C

Standard InChI:  InChI=1S/C23H27NO2S2/c1-4-15-27-16-14-20-17-23(19-10-12-22(13-11-19)28(3,25)26)24(18(20)2)21-8-6-5-7-9-21/h5-13,17H,4,14-16H2,1-3H3

Standard InChI Key:  NNJBPWGKAQCYIE-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: 413.61

Molecular Weight (Monoisotopic): 413.1483

AlogP: 5.54

#Rotatable Bonds: 8

Polar Surface Area: 39.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.25

References

1. Reale A, Brogi S, Chelini A, Paolino M, Di Capua A, Giuliani G, Cappelli A, Giorgi G, Chemi G, Grillo A, Valoti M, Sautebin L, Rossi A, Pace S, La Motta C, Di Cesare Mannelli L, Lucarini E, Ghelardini C, Anzini M..  (2019)  Synthesis, biological evaluation and molecular modeling of novel selective COX-2 inhibitors: sulfide, sulfoxide, and sulfone derivatives of 1,5-diarylpyrrol-3-substituted scaffold.,  27  (19): [PMID:31427145] [10.1016/j.bmc.2019.115045]

Source

Source(1):

• Scientific Literature