ID: ALA2288309

Max Phase: Preclinical

Molecular Formula: C23H20ClN3O2S

Molecular Weight: 437.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(OCC(=O)N2N=C(Nc3ccc(Cl)cc3)SC2c2ccccc2)c1

Standard InChI:  InChI=1S/C23H20ClN3O2S/c1-16-6-5-9-20(14-16)29-15-21(28)27-22(17-7-3-2-4-8-17)30-23(26-27)25-19-12-10-18(24)11-13-19/h2-14,22H,15H2,1H3,(H,25,26)

Standard InChI Key:  PTUBPOWFOAEINV-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: 437.95

Molecular Weight (Monoisotopic): 437.0965

AlogP: 5.68

#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: 6.36

CX LogD: 6.36

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.54

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