N-benzyl-2-((5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl)thio)acetamide

ID: ALA5268042

Chembl Id: CHEMBL5268042

Max Phase: Preclinical

Molecular Formula: C15H12N4O4S2

Molecular Weight: 376.42

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccc([N+](=O)[O-])o2)s1)NCc1ccccc1

Standard InChI:  InChI=1S/C15H12N4O4S2/c20-12(16-8-10-4-2-1-3-5-10)9-24-15-18-17-14(25-15)11-6-7-13(23-11)19(21)22/h1-7H,8-9H2,(H,16,20)

Standard InChI Key:  VYOFSXGMPQOLGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268042

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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

Calculated Properties

Molecular Weight: 376.42

Molecular Weight (Monoisotopic): 376.0300

AlogP: 3.11

#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: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -2.35

References

1. 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