ID: ALA3410552

Max Phase: Preclinical

Molecular Formula: C22H14ClFN4O2S2

Molecular Weight: 484.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1

Standard InChI:  InChI=1S/C22H14ClFN4O2S2/c23-21-10-9-20(32-21)17-11-19(14-1-5-15(24)6-2-14)27(26-17)22-25-18(12-31-22)13-3-7-16(8-4-13)28(29)30/h1-10,12,19H,11H2

Standard InChI Key:  RIUBSPOSIOWPEU-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: 484.97

Molecular Weight (Monoisotopic): 484.0231

AlogP: 6.93

#Rotatable Bonds: 5

Polar Surface Area: 71.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.67

CX LogP: 7.56

CX LogD: 7.56

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -2.19

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