2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl (pyridin-3-ylmethyl) carbamodithioate

ID: ALA3769775

Chembl Id: CHEMBL3769775

PubChem CID: 127029031

Max Phase: Preclinical

Molecular Formula: C17H16N4OS2

Molecular Weight: 356.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(NCc1cccnc1)SCCc1nnc(-c2ccccc2)o1

Standard InChI:  InChI=1S/C17H16N4OS2/c23-17(19-12-13-5-4-9-18-11-13)24-10-8-15-20-21-16(22-15)14-6-2-1-3-7-14/h1-7,9,11H,8,10,12H2,(H,19,23)

Standard InChI Key:  YGLAYNVCLKDSMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3769775

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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: 356.48

Molecular Weight (Monoisotopic): 356.0766

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 63.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.41

CX Basic pKa: 4.82

CX LogP: 2.90

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.77

References

1. Li YB, Yan X, Li RD, Liu P, Sun SQ, Wang X, Cui JR, Zhou DM, Ge ZM, Li RT..  (2016)  Discovery of novel heteroarylmethylcarbamodithioates as potent anticancer agents: Synthesis, structure-activity relationship analysis and biological evaluation.,  112  [PMID:26900655] [10.1016/j.ejmech.2016.02.015]

Source

Source(1):

• Scientific Literature