ID: ALA2377018

Max Phase: Preclinical

Molecular Formula: C14H13N5O5S2

Molecular Weight: 395.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2C(C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1OC

Standard InChI:  InChI=1S/C14H13N5O5S2/c1-23-9-4-3-7(5-10(9)24-2)11-8(6-15)12(20)17-13-19(11)18-14(25-13)26(16,21)22/h3-5,8,11H,1-2H3,(H2,16,21,22)

Standard InChI Key:  YJWAFVAWZVQNAA-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: 395.42

Molecular Weight (Monoisotopic): 395.0358

AlogP: 0.39

#Rotatable Bonds: 3

Polar Surface Area: 147.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa:

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.91

References

1. El-Gohary NS, Shaaban MI..  (2013)  Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles.,  63  [PMID:23474904] [10.1016/j.ejmech.2013.02.010]

Source

Source(1):

• Scientific Literature