ID: ALA2288311

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O3S

Molecular Weight: 453.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC2=NN(C(=O)COc3ccccc3Cl)C(c3ccccc3)S2)cc1

Standard InChI:  InChI=1S/C23H20ClN3O3S/c1-29-18-13-11-17(12-14-18)25-23-26-27(22(31-23)16-7-3-2-4-8-16)21(28)15-30-20-10-6-5-9-19(20)24/h2-14,22H,15H2,1H3,(H,25,26)

Standard InChI Key:  YNSUTCCMLQLUNI-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: 453.95

Molecular Weight (Monoisotopic): 453.0914

AlogP: 5.38

#Rotatable Bonds: 6

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa:

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.36

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