ID: ALA2288313

Max Phase: Preclinical

Molecular Formula: C22H17Cl2N3O2S

Molecular Weight: 458.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccccc1Cl)N1N=C(Nc2ccc(Cl)cc2)SC1c1ccccc1

Standard InChI:  InChI=1S/C22H17Cl2N3O2S/c23-16-10-12-17(13-11-16)25-22-26-27(21(30-22)15-6-2-1-3-7-15)20(28)14-29-19-9-5-4-8-18(19)24/h1-13,21H,14H2,(H,25,26)

Standard InChI Key:  SHEGWCSWUOYSEN-UHFFFAOYSA-N

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

Properties

Molecular Weight: 458.37

Molecular Weight (Monoisotopic): 457.0419

AlogP: 6.03

#Rotatable Bonds: 5

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa:

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.51

References

1. KHAN MH, BANO Q, GIRI S, NIZAMUDDIN.  (1994)  Biological Activity of Some 2-Arylamino-4-aryloxyacetyl-2-1, 3, 4-thiadiazolidine Derivatives,  19  (4): [10.1584/jpestics.19.4_305]

Source

Source(1):

• Scientific Literature