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

ID: ALA4290601

Chembl Id: CHEMBL4290601

PubChem CID: 145989330

Max Phase: Preclinical

Molecular Formula: C14H11ClN4O5S2

Molecular Weight: 414.85

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H11ClN4O5S2/c1-22-13(21)17-12-16-8-3-2-7(4-9(8)25-12)23-6-10-18-19-14(24-10)26-11(20)5-15/h2-4H,5-6H2,1H3,(H,16,17,21)

Standard InChI Key:  PGHDPBITKVAZTG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4290601

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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: 414.85

Molecular Weight (Monoisotopic): 413.9859

AlogP: 3.29

#Rotatable Bonds: 6

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: 12.11

CX Basic pKa: 1.35

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -2.38

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