SID17401132

ID: ALA1998940

Chembl Id: CHEMBL1998940

PubChem CID: 9512005

Max Phase: Preclinical

Molecular Formula: C28H26N4O3S

Molecular Weight: 498.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C28H26N4O3S/c33-27-25(18-22-10-11-26(35-22)31-14-16-34-17-15-31)36-28(30-21-6-2-1-3-7-21)32(27)13-12-20-19-29-24-9-5-4-8-23(20)24/h1-11,18-19,29H,12-17H2/b25-18-,30-28-

Standard InChI Key:  FTOJURKURBDWJH-HVDWSURWSA-N

Alternative Forms

1. Parent:

   

   ALA1998940

   3-[2-(1H-indol-3-yl)ethyl]-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2-(phenylimino)-1,3-thiazolidin-4-one

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: 498.61

Molecular Weight (Monoisotopic): 498.1726

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 74.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays