N-[6-(propylsulfanyl)-1,3-benzothiazol-2-yl]pentanamide

ID: ALA4289964

Chembl Id: CHEMBL4289964

PubChem CID: 145987992

Max Phase: Preclinical

Molecular Formula: C15H20N2OS2

Molecular Weight: 308.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(=O)Nc1nc2ccc(SCCC)cc2s1

Standard InChI:  InChI=1S/C15H20N2OS2/c1-3-5-6-14(18)17-15-16-12-8-7-11(19-9-4-2)10-13(12)20-15/h7-8,10H,3-6,9H2,1-2H3,(H,16,17,18)

Standard InChI Key:  SSBLOGSDCOOOJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289964

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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: 308.47

Molecular Weight (Monoisotopic): 308.1017

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 5.03

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -2.43

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