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

ID: ALA4283602

Chembl Id: CHEMBL4283602

PubChem CID: 145992343

Max Phase: Preclinical

Molecular Formula: C18H15N5O3S2

Molecular Weight: 413.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccccc3)cc2s1

Standard InChI:  InChI=1S/C18H15N5O3S2/c1-25-18(24)20-16-19-13-8-7-12(9-14(13)28-16)26-10-15-21-22-17(27)23(15)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,22,27)(H,19,20,24)

Standard InChI Key:  NGMFUVIGUGSRKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283602

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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: 413.48

Molecular Weight (Monoisotopic): 413.0616

AlogP: 3.92

#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: 7.39

CX Basic pKa: 1.42

CX LogP: 3.87

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -2.55

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