Methyl 6-[(5-(benzylsulfanyl)-[1,3,4]-oxadiazol-2-yl)methoxy]benzothiazole-2-carbamate

ID: ALA4283196

Chembl Id: CHEMBL4283196

PubChem CID: 145979337

Max Phase: Preclinical

Molecular Formula: C19H16N4O4S2

Molecular Weight: 428.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2ccc(OCc3nnc(SCc4ccccc4)o3)cc2s1

Standard InChI:  InChI=1S/C19H16N4O4S2/c1-25-18(24)21-17-20-14-8-7-13(9-15(14)29-17)26-10-16-22-23-19(27-16)28-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21,24)

Standard InChI Key:  GRKFVBROGRLIRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283196

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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

Calculated Properties

Molecular Weight: 428.50

Molecular Weight (Monoisotopic): 428.0613

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 99.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.11

CX Basic pKa: 1.35

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -2.53

References

1. Omar AMME, Aboulwafa OM, Issa DAE, El-Shoukrofy MSM, Amr ME, El-Ashmawy IM..  (2017)  Design, facile synthesis and anthelmintic activity of new O-substituted 6-methoxybenzothiazole-2-carbamates. Part II.,  8  (7): [PMID:30108855] [10.1039/C7MD00140A]

Source

Source(1):

• Scientific Literature