ID: ALA2236947

Max Phase: Preclinical

Molecular Formula: C16H10F3N5O3S

Molecular Weight: 409.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C16H10F3N5O3S/c17-16(18,19)10-3-1-2-4-12(10)21-15(28)23-22-13-9-7-8(24(26)27)5-6-11(9)20-14(13)25/h1-7H,(H,20,22,25)(H2,21,23,28)

Standard InChI Key:  LUMSHWBFYAFXAF-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: 409.35

Molecular Weight (Monoisotopic): 409.0456

AlogP: 3.26

#Rotatable Bonds: 3

Polar Surface Area: 108.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.37

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -2.06

References

1. Pervez H, Manzoor N, Yaqub M, Nasim F, Khan KM.  (2012)  Synthesis and biological evaluation of some N4-substituted 5-nitroisatin-3-thiosemicarbazones,  21  (9): [10.1007/s00044-011-9745-7]

Source

Source(1):

• Scientific Literature