SID49667610

ID: ALA1605235

Chembl Id: CHEMBL1605235

PubChem CID: 2265220

Max Phase: Preclinical

Molecular Formula: C14H7BrN2O6

Molecular Weight: 379.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc([N+](=O)[O-])c2oc(-c3ccccc3)c(Br)c2c1O

Standard InChI:  InChI=1S/C14H7BrN2O6/c15-11-10-12(18)8(16(19)20)6-9(17(21)22)14(10)23-13(11)7-4-2-1-3-5-7/h1-6,18H

Standard InChI Key:  HSRCLZZBSKZNHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1605235

   3-Bromo-5,7-dinitro-2-phenyl-1-benzofuran-4-ol

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

Calculated Properties

Molecular Weight: 379.12

Molecular Weight (Monoisotopic): 377.9487

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 119.65

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.70

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays