SID17409378

ID: ALA1544917

Chembl Id: CHEMBL1544917

Cas Number: 339277-79-1

PubChem CID: 1476582

Max Phase: Preclinical

Molecular Formula: C25H19FN2O2S

Molecular Weight: 430.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1

Standard InChI:  InChI=1S/C25H19FN2O2S/c1-2-17-28-24(21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)27-25(28)31(29,30)18-19-13-15-22(26)16-14-19/h1,3-16H,17-18H2

Standard InChI Key:  GKQHRWNQTMNPNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1544917

   4,5-diphenyl-1-(2-propynyl)-1H-imidazol-2-yl 4-fluorobenzyl sulfone

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

Calculated Properties

Molecular Weight: 430.50

Molecular Weight (Monoisotopic): 430.1151

AlogP: 4.96

#Rotatable Bonds: 6

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

2. Moore TW, Sana K, Yan D, Krumm SA, Thepchatri P, Snyder JP, Marengo J, Arrendale RF, Prussia AJ, Natchus MG, Liotta DC, Plemper RK, Sun A..  (2013)  Synthesis and Metabolic Studies of Host Directed Inhibitors for Anti Viral Therapy.,  4  (8): [PMID:23956816] [10.1021/ml400166b]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays