ID: ALA2288818

Max Phase: Preclinical

Molecular Formula: C21H20N2OS

Molecular Weight: 348.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1

Standard InChI:  InChI=1S/C21H20N2OS/c1-14-13-23(19(24)18(14)15-9-5-4-6-10-15)21(2,3)20-22-16-11-7-8-12-17(16)25-20/h4-12H,13H2,1-3H3

Standard InChI Key:  BVTGQXHJDPSMEN-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: 348.47

Molecular Weight (Monoisotopic): 348.1296

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa: 1.46

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -0.70

References

1. IKEGUCHI M, SAWAKI M, YOSHII H, MAEDA K, MORISHIMA Y.  (2000)  Synthesis and Herbicidal Activity of 1-Arylalkyl-3-pyrrolin-2-one Derivatives,  25  (2): [10.1584/jpestics.25.107]

Source

Source(1):

• Scientific Literature