Rac-syn-3-bromo-2,3-dihydro-3-nitro-2-(2'-nitropheny1)-4H-1-benzopyran-4-one

ID: ALA4782068

Chembl Id: CHEMBL4782068

PubChem CID: 162664849

Max Phase: Preclinical

Molecular Formula: C15H9BrN2O6

Molecular Weight: 393.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2O[C@H](c2ccccc2[N+](=O)[O-])[C@@]1(Br)[N+](=O)[O-]

Standard InChI:  InChI=1S/C15H9BrN2O6/c16-15(18(22)23)13(19)10-6-2-4-8-12(10)24-14(15)9-5-1-3-7-11(9)17(20)21/h1-8,14H/t14-,15+/m1/s1

Standard InChI Key:  QDGZPZFFDOYRGY-CABCVRRESA-N

Alternative Forms

1. Parent:

   

   ALA4782068

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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: 393.15

Molecular Weight (Monoisotopic): 391.9644

AlogP: 3.28

#Rotatable Bonds: 3

Polar Surface Area: 112.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: -0.01

References

1. Pechalrieu D,Dauzonne D,Arimondo PB,Lopez M.  (2020)  Synthesis of novel 3-halo-3-nitroflavanones and their activities as DNA methyltransferase inhibitors in cancer cells.,  186  [PMID:31757526] [10.1016/j.ejmech.2019.111829]

Source

Source(1):

• Scientific Literature