ID: ALA375922

Max Phase: Preclinical

Molecular Formula: C15H11FN4OS

Molecular Weight: 314.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc(F)cc2/C1=N/NC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C15H11FN4OS/c16-9-6-7-12-11(8-9)13(14(21)18-12)19-20-15(22)17-10-4-2-1-3-5-10/h1-8H,(H2,17,20,22)(H,18,19,21)

Standard InChI Key:  PSZMDLFBUVBNPL-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: 314.35

Molecular Weight (Monoisotopic): 314.0638

AlogP: 2.47

#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: 3.32

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -2.01

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. Kang IJ, Wang LW, Hsu TA, Yueh A, Lee CC, Lee YC, Lee CY, Chao YS, Shih SR, Chern JH..  (2011)  Isatin-β-thiosemicarbazones as potent herpes simplex virus inhibitors.,  21  (7): [PMID:21356589] [10.1016/j.bmcl.2011.02.037]

3. 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]

Source

Source(1):

• Scientific Literature