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

ID: ALA4295116

Chembl Id: CHEMBL4295116

PubChem CID: 145994191

Max Phase: Preclinical

Molecular Formula: C20H16N4O5S2

Molecular Weight: 456.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccccc4)o3)cc2s1

Standard InChI:  InChI=1S/C20H16N4O5S2/c1-27-19(26)22-18-21-14-8-7-13(9-16(14)31-18)28-10-17-23-24-20(29-17)30-11-15(25)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,21,22,26)

Standard InChI Key:  LJRCKGUHDGFEDT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4295116

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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: 456.51

Molecular Weight (Monoisotopic): 456.0562

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 116.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.06

CX Basic pKa: 1.35

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -2.46

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