SID17505490

ID: ALA1368430

Chembl Id: CHEMBL1368430

PubChem CID: 1267283

Max Phase: Preclinical

Molecular Formula: C20H13FN2OS

Molecular Weight: 348.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1S/C(=C\c2cccc3ccccc23)C(=O)N1c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H13FN2OS/c21-15-8-10-16(11-9-15)23-19(24)18(25-20(23)22)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12,22H/b18-12-,22-20?

Standard InChI Key:  DFWMMYPJMJQXSD-OUCYFQBSSA-N

Alternative Forms

1. Parent:

   

   ALA1368430

   Thiazolidin-4-one, 3-(4-fluorophenyl)-2-imino-5-naphthalen-1-ylmethylene-

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: 348.40

Molecular Weight (Monoisotopic): 348.0733

AlogP: 5.03

#Rotatable Bonds: 2

Polar Surface Area: 44.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.83

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays