ID: ALA3410565

Max Phase: Preclinical

Molecular Formula: C24H20FN3O2S3

Molecular Weight: 497.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=NN(c3nc(-c4ccc(S(C)(=O)=O)cc4)cs3)C(c3ccc(F)cc3)C2)s1

Standard InChI:  InChI=1S/C24H20FN3O2S3/c1-15-3-12-23(32-15)20-13-22(17-4-8-18(25)9-5-17)28(27-20)24-26-21(14-31-24)16-6-10-19(11-7-16)33(2,29)30/h3-12,14,22H,13H2,1-2H3

Standard InChI Key:  ZZGMIOUVDNQOFH-UHFFFAOYSA-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: 497.64

Molecular Weight (Monoisotopic): 497.0702

AlogP: 6.08

#Rotatable Bonds: 5

Polar Surface Area: 62.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.14

CX LogP: 6.33

CX LogD: 6.33

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -2.10

References

1. Altıntop MD, Özdemir A, Turan-Zitouni G, Ilgın S, Atlı Ö, Demirel R, Kaplancıklı ZA..  (2015)  A novel series of thiazolyl-pyrazoline derivatives: synthesis and evaluation of antifungal activity, cytotoxicity and genotoxicity.,  92  [PMID:25576739] [10.1016/j.ejmech.2014.12.055]

Source

Source(1):

• Scientific Literature