ID: ALA3410568

Max Phase: Preclinical

Molecular Formula: C24H18FN3O2S2

Molecular Weight: 463.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2=NN(c3nc(-c4ccc5c(c4)OCO5)cs3)C(c3ccc(F)cc3)C2)s1

Standard InChI:  InChI=1S/C24H18FN3O2S2/c1-14-2-9-23(32-14)18-11-20(15-3-6-17(25)7-4-15)28(27-18)24-26-19(12-31-24)16-5-8-21-22(10-16)30-13-29-21/h2-10,12,20H,11,13H2,1H3

Standard InChI Key:  XKMTZAMPJCOLGN-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: 463.56

Molecular Weight (Monoisotopic): 463.0824

AlogP: 6.40

#Rotatable Bonds: 4

Polar Surface Area: 46.95

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: 3.31

CX LogP: 7.12

CX LogD: 7.12

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.70

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