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

ID: ALA5278678

Chembl Id: CHEMBL5278678

Max Phase: Preclinical

Molecular Formula: C18H18N4O6S2

Molecular Weight: 450.50

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])o3)s2)cc1OC

Standard InChI:  InChI=1S/C18H18N4O6S2/c1-26-12-4-3-11(9-14(12)27-2)7-8-19-15(23)10-29-18-21-20-17(30-18)13-5-6-16(28-13)22(24)25/h3-6,9H,7-8,10H2,1-2H3,(H,19,23)

Standard InChI Key:  YAEMOANKBHMOJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278678

   ---

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: 450.50

Molecular Weight (Monoisotopic): 450.0668

AlogP: 3.17

#Rotatable Bonds: 10

Polar Surface Area: 129.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.75

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