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

ID: ALA4283830

Chembl Id: CHEMBL4283830

PubChem CID: 145990771

Max Phase: Preclinical

Molecular Formula: C16H16N4O6S2

Molecular Weight: 424.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CSc1nnc(COc2ccc3nc(NC(=O)OC)sc3c2)o1

Standard InChI:  InChI=1S/C16H16N4O6S2/c1-3-24-13(21)8-27-16-20-19-12(26-16)7-25-9-4-5-10-11(6-9)28-14(17-10)18-15(22)23-2/h4-6H,3,7-8H2,1-2H3,(H,17,18,22)

Standard InChI Key:  GSRCLSPFHMKPEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283830

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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: 424.46

Molecular Weight (Monoisotopic): 424.0511

AlogP: 3.09

#Rotatable Bonds: 8

Polar Surface Area: 125.67

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.11

CX Basic pKa: 1.35

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -2.52

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