6-bromo-3-(1-(hydroxyimino)ethyl)-2H-chromen-2-one

ID: ALA4083412

Chembl Id: CHEMBL4083412

PubChem CID: 6954241

Max Phase: Preclinical

Molecular Formula: C11H8BrNO3

Molecular Weight: 282.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\O)c1cc2cc(Br)ccc2oc1=O

Standard InChI:  InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+

Standard InChI Key:  RKYDEELLDNWAII-AWNIVKPZSA-N

Alternative Forms

1. Parent:

   

   ALA4083412

   6-bromo-3-[(1E)-N-hydroxyethanimidoyl]-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: 282.09

Molecular Weight (Monoisotopic): 280.9688

AlogP: 2.75

#Rotatable Bonds: 1

Polar Surface Area: 62.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.27

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.38

Np Likeness Score: -0.59

References

1. Buchman CD, Hurley TD..  (2017)  Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.,  60  (6): [PMID:28219011] [10.1021/acs.jmedchem.6b01825]

2. Li B, Yang K, Liang D, Jiang C, Ma Z..  (2021)  Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors.,  209  [PMID:33328099] [10.1016/j.ejmech.2020.112940]

Source

Source(1):

• Scientific Literature