ID: ALA3212319

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1OCC(=O)N/N=C1/SCC(=O)N1Cc1ccccc1

Standard InChI:  InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-10-16(15)26-12-17(23)20-21-19-22(18(24)13-27-19)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,20,23)/b21-19+

Standard InChI Key:  HRUGVYNTOPNIGL-XUTLUUPISA-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: 385.45

Molecular Weight (Monoisotopic): 385.1096

AlogP: 2.24

#Rotatable Bonds: 7

Polar Surface Area: 80.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa:

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays