ID: ALA2288315

Max Phase: Preclinical

Molecular Formula: C22H18ClN3O2S

Molecular Weight: 423.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccccc1Cl)N1N=C(Nc2ccccc2)SC1c1ccccc1

Standard InChI:  InChI=1S/C22H18ClN3O2S/c23-18-13-7-8-14-19(18)28-15-20(27)26-21(16-9-3-1-4-10-16)29-22(25-26)24-17-11-5-2-6-12-17/h1-14,21H,15H2,(H,24,25)

Standard InChI Key:  JXMZHJGGORQFBN-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: 423.93

Molecular Weight (Monoisotopic): 423.0808

AlogP: 5.38

#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: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.40

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