Rac-anti-3-Bromo-2,3-dihydro-2-(5'-methoxy-2'-nitropheny1)-3-nitro-4H-1-benzopyran-4-one

ID: ALA4757027

Chembl Id: CHEMBL4757027

PubChem CID: 162656406

Max Phase: Preclinical

Molecular Formula: C16H11BrN2O7

Molecular Weight: 423.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([N+](=O)[O-])c([C@H]2Oc3ccccc3C(=O)[C@@]2(Br)[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C16H11BrN2O7/c1-25-9-6-7-12(18(21)22)11(8-9)15-16(17,19(23)24)14(20)10-4-2-3-5-13(10)26-15/h2-8,15H,1H3/t15-,16-/m1/s1

Standard InChI Key:  JMLOCURHOKZAIX-HZPDHXFCSA-N

Alternative Forms

1. Parent:

   

   ALA4757027

   ---

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: 423.18

Molecular Weight (Monoisotopic): 421.9750

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 121.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.32

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