2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

ID: ALA1170563

Chembl Id: CHEMBL1170563

PubChem CID: 46838818

Max Phase: Preclinical

Molecular Formula: C22H18N2OS2

Molecular Weight: 390.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1ccsc1)CCCC2

Standard InChI:  InChI=1S/C22H18N2OS2/c23-12-18-21(16-10-11-26-13-16)17-8-4-5-9-19(17)24-22(18)27-14-20(25)15-6-2-1-3-7-15/h1-3,6-7,10-11,13H,4-5,8-9,14H2

Standard InChI Key:  DVJXKFMYASKDOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1170563

   2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

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: 390.53

Molecular Weight (Monoisotopic): 390.0861

AlogP: 5.54

#Rotatable Bonds: 5

Polar Surface Area: 53.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.71

CX Basic pKa: 0.97

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -1.99

References

1. Brandt W, Mologni L, Preu L, Lemcke T, Gambacorti-Passerini C, Kunick C..  (2010)  Inhibitors of the RET tyrosine kinase based on a 2-(alkylsulfanyl)-4-(3-thienyl)nicotinonitrile scaffold.,  45  (7): [PMID:20409618] [10.1016/j.ejmech.2010.03.017]

Source

Source(1):

• Scientific Literature