ID: ALA1329797

Max Phase: Preclinical

Molecular Formula: C15H16N2OS

Molecular Weight: 272.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1Cc2ccccc2-c2nc(S)nc(O)c21

Standard InChI:  InChI=1S/C15H16N2OS/c1-8(2)11-7-9-5-3-4-6-10(9)13-12(11)14(18)17-15(19)16-13/h3-6,8,11H,7H2,1-2H3,(H2,16,17,18,19)

Standard InChI Key:  JSCHTMXWJLGDCJ-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: 272.37

Molecular Weight (Monoisotopic): 272.0983

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.72

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -0.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays