ID: ALA5267801

Max Phase: Preclinical

Molecular Formula: C11H12N4O4S2

Molecular Weight: 328.38

Representations

Canonical SMILES:  CCCNC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])o2)s1

Standard InChI:  InChI=1S/C11H12N4O4S2/c1-2-5-12-8(16)6-20-11-14-13-10(21-11)7-3-4-9(19-7)15(17)18/h3-4H,2,5-6H2,1H3,(H,12,16)

Standard InChI Key:  SGNKHMWMFBPRRZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 328.38

Molecular Weight (Monoisotopic): 328.0300

AlogP: 2.32

#Rotatable Bonds: 7

Polar Surface Area: 111.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: -2.66

References

1. Ghobadi E, Ghanbarimasir Z, Emami S..  (2021)  A review on the structures and biological activities of anti-Helicobacter pylori agents.,  223  [PMID:34218084] [10.1016/j.ejmech.2021.113669]

2. Kapil S, Singh PK, Silakari O..  (2018)  An update on small molecule strategies targeting leishmaniasis.,  157  [PMID:30099256] [10.1016/j.ejmech.2018.08.012]

Source

Source(1):

• Scientific Literature