Methyl 6-[(4-(4-chlorophenyl)-5-sulfanyl-[1,2,4]-triazol-3-yl)methoxy]benzothiazole-2-carbamate

ID: ALA4291687

Chembl Id: CHEMBL4291687

PubChem CID: 145986918

Max Phase: Preclinical

Molecular Formula: C18H14ClN5O3S2

Molecular Weight: 447.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccc(Cl)cc3)cc2s1

Standard InChI:  InChI=1S/C18H14ClN5O3S2/c1-26-18(25)21-16-20-13-7-6-12(8-14(13)29-16)27-9-15-22-23-17(28)24(15)11-4-2-10(19)3-5-11/h2-8H,9H2,1H3,(H,23,28)(H,20,21,25)

Standard InChI Key:  HOTRDWZEIURRGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4291687

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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: 447.93

Molecular Weight (Monoisotopic): 447.0227

AlogP: 4.58

#Rotatable Bonds: 5

Polar Surface Area: 91.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.10

CX Basic pKa: 1.42

CX LogP: 4.48

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -2.64

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