ID: ALA2288310

Max Phase: Preclinical

Molecular Formula: C23H21N3O2S

Molecular Weight: 403.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(OCC(=O)N2N=C(Nc3ccccc3)SC2c2ccccc2)c1

Standard InChI:  InChI=1S/C23H21N3O2S/c1-17-9-8-14-20(15-17)28-16-21(27)26-22(18-10-4-2-5-11-18)29-23(25-26)24-19-12-6-3-7-13-19/h2-15,22H,16H2,1H3,(H,24,25)

Standard InChI Key:  DBLKAAIZLPWUGX-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: 403.51

Molecular Weight (Monoisotopic): 403.1354

AlogP: 5.03

#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: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

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