ID: ALA2236949

Max Phase: Preclinical

Molecular Formula: C16H10N6O3S

Molecular Weight: 366.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1cccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1

Standard InChI:  InChI=1S/C16H10N6O3S/c17-8-9-2-1-3-10(6-9)18-16(26)21-20-14-12-7-11(22(24)25)4-5-13(12)19-15(14)23/h1-7H,(H2,18,21,26)(H,19,20,23)

Standard InChI Key:  QWRCBJMSFKCZIW-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: 366.36

Molecular Weight (Monoisotopic): 366.0535

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 132.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.37

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -2.34

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