ID: ALA3410553

Max Phase: Preclinical

Molecular Formula: C23H14ClFN4S2

Molecular Weight: 464.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(-c2csc(N3N=C(c4ccc(Cl)s4)CC3c3ccc(F)cc3)n2)cc1

Standard InChI:  InChI=1S/C23H14ClFN4S2/c24-22-10-9-21(31-22)18-11-20(16-5-7-17(25)8-6-16)29(28-18)23-27-19(13-30-23)15-3-1-14(12-26)2-4-15/h1-10,13,20H,11H2

Standard InChI Key:  ZQJQGSQJZPGIBD-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: 464.98

Molecular Weight (Monoisotopic): 464.0332

AlogP: 6.89

#Rotatable Bonds: 4

Polar Surface Area: 52.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.72

CX LogP: 7.47

CX LogD: 7.47

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -2.24

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