3-(4-nitrophenyl)-2H-chromen-2-one

ID: ALA1765798

Chembl Id: CHEMBL1765798

Cas Number: 2555-25-1

PubChem CID: 263080

Max Phase: Preclinical

Molecular Formula: C15H9NO4

Molecular Weight: 267.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2cc1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H9NO4/c17-15-13(9-11-3-1-2-4-14(11)20-15)10-5-7-12(8-6-10)16(18)19/h1-9H

Standard InChI Key:  GATDYELJYSMQPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1765798

   3-(4-nitrophenyl)-2H-chromen-2-one

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: 267.24

Molecular Weight (Monoisotopic): 267.0532

AlogP: 3.37

#Rotatable Bonds: 2

Polar Surface Area: 73.35

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: -0.74

References

1. Wang C, Wu C, Zhu J, Miller RH, Wang Y..  (2011)  Design, synthesis, and evaluation of coumarin-based molecular probes for imaging of myelination.,  54  (7): [PMID:21391687] [10.1021/jm101489w]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays