Propyl[6-(butylsulfanyl)-1,3-benzothiazol-2-yl]carbamate

ID: ALA4294839

Chembl Id: CHEMBL4294839

PubChem CID: 145994069

Max Phase: Preclinical

Molecular Formula: C15H20N2O2S2

Molecular Weight: 324.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCSc1ccc2nc(NC(=O)OCCC)sc2c1

Standard InChI:  InChI=1S/C15H20N2O2S2/c1-3-5-9-20-11-6-7-12-13(10-11)21-14(16-12)17-15(18)19-8-4-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17,18)

Standard InChI Key:  NYMCKIMFCPXQBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4294839

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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: 324.47

Molecular Weight (Monoisotopic): 324.0966

AlogP: 5.15

#Rotatable Bonds: 7

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.10

CX Basic pKa: 1.11

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -2.28

References

1. Videnović M, Mojsin M, Stevanović M, Opsenica I, Srdić-Rajić T, Šolaja B..  (2018)  Benzothiazole carbamates and amides as antiproliferative species.,  157  [PMID:30179747] [10.1016/j.ejmech.2018.08.067]

Source

Source(1):

• Scientific Literature