ID: ALA3410560

Max Phase: Preclinical

Molecular Formula: C23H17F2N3S2

Molecular Weight: 437.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H17F2N3S2/c1-14-2-11-22(30-14)19-12-21(16-5-9-18(25)10-6-16)28(27-19)23-26-20(13-29-23)15-3-7-17(24)8-4-15/h2-11,13,21H,12H2,1H3

Standard InChI Key:  MQEOVNNKRSDEBL-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: 437.54

Molecular Weight (Monoisotopic): 437.0832

AlogP: 6.81

#Rotatable Bonds: 4

Polar Surface Area: 28.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.26

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.89

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