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

ID: ALA4287184

Chembl Id: CHEMBL4287184

PubChem CID: 145991817

Max Phase: Preclinical

Molecular Formula: C20H15ClN4O5S2

Molecular Weight: 490.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccc(Cl)cc4)o3)cc2s1

Standard InChI:  InChI=1S/C20H15ClN4O5S2/c1-28-19(27)23-18-22-14-7-6-13(8-16(14)32-18)29-9-17-24-25-20(30-17)31-10-15(26)11-2-4-12(21)5-3-11/h2-8H,9-10H2,1H3,(H,22,23,27)

Standard InChI Key:  UVOWWGRMUNSUSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4287184

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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: 490.95

Molecular Weight (Monoisotopic): 490.0172

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 116.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 1.35

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -2.57

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