6-(1,3-benzodioxol-5-yl)-3-(benzylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

ID: ALA4519243

PubChem CID: 6410235

Max Phase: Preclinical

Molecular Formula: C24H18N4O3S

Molecular Weight: 442.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CSc2nnc3c(n2)OC(c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1

Standard InChI:  InChI=1S/C24H18N4O3S/c1-2-6-15(7-3-1)13-32-24-26-23-21(27-28-24)17-8-4-5-9-18(17)25-22(31-23)16-10-11-19-20(12-16)30-14-29-19/h1-12,22,25H,13-14H2

Standard InChI Key:  VQCNCZNFZABMHI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4519243

   6-(1,3-Benzodioxol-5-yl)-3-(benzylthio)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.50

Molecular Weight (Monoisotopic): 442.1100

AlogP: 5.06

#Rotatable Bonds: 4

Polar Surface Area: 78.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.69

CX Basic pKa: 0.67

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.09

References

1.  (2018)  HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies, 

Source

Source(1):

• Patent Bioactivity Data