ID: ALA229306

Max Phase: Preclinical

Molecular Formula: C15H10F2N4OS

Molecular Weight: 332.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C15H10F2N4OS/c16-8-1-4-10(5-2-8)18-15(23)21-20-13-11-7-9(17)3-6-12(11)19-14(13)22/h1-7H,(H2,18,21,23)(H,19,20,22)

Standard InChI Key:  GSMVVGKPNQDCDE-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: 332.34

Molecular Weight (Monoisotopic): 332.0543

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 65.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.00

CX Basic pKa:

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.95

References

1. Karali N, Gürsoy A, Kandemirli F, Shvets N, Kaynak FB, Ozbey S, Kovalishyn V, Dimoglo A..  (2007)  Synthesis and structure-antituberculosis activity relationship of 1H-indole-2,3-dione derivatives.,  15  (17): [PMID:17561405] [10.1016/j.bmc.2007.05.063]

2. Pervez H, Saira N, Iqbal MS, Yaqub M, Khan KM.  (2013)  Synthesis and biological evaluation of some N 4-aryl-substituted 5-fluoroisatin-3-thiosemicarbazones,  22  (12): [10.1007/s00044-013-0575-7]

3. Zhang XM, Guo H, Li ZS, Song FH, Wang WM, Dai HQ, Zhang LX, Wang JG..  (2015)  Synthesis and evaluation of isatin-β-thiosemicarbazones as novel agents against antibiotic-resistant Gram-positive bacterial species.,  101  [PMID:26185006] [10.1016/j.ejmech.2015.06.047]

Source

Source(1):

• Scientific Literature