2,3-dibromo-1-(4-(hydroxy(oxido)amino)phenyl)-3-(4-quinolinyl)-1-propanone

ID: ALA469203

Chembl Id: CHEMBL469203

PubChem CID: 288920

Max Phase: Preclinical

Molecular Formula: C18H12Br2N2O3

Molecular Weight: 464.11

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-150289 | NSC150289|NSC-150289|CHEMBL469203|2,3-dibromo-1-(4-(hydroxy(oxido)amino)phenyl)-3-(4-quinolinyl)-1-propanone|SCHEMBL8738861|BDBM50262190|NCI60_001045

Canonical SMILES:  O=C(c1ccc([N+](=O)[O-])cc1)C(Br)C(Br)c1ccnc2ccccc12

Standard InChI:  InChI=1S/C18H12Br2N2O3/c19-16(14-9-10-21-15-4-2-1-3-13(14)15)17(20)18(23)11-5-7-12(8-6-11)22(24)25/h1-10,16-17H

Standard InChI Key:  OVEVOPGYRGCOMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA469203

   2,3-Dibromo-1-(4-(hydroxy(oxido)amino)phenyl)-3-(4-quinolinyl)-1-propanone

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: 464.11

Molecular Weight (Monoisotopic): 461.9215

AlogP: 5.23

#Rotatable Bonds: 5

Polar Surface Area: 73.10

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.40

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: -0.64

References

1. Schlicker C, Rauch A, Hess KC, Kachholz B, Levin LR, Buck J, Steegborn C..  (2008)  Structure-based development of novel adenylyl cyclase inhibitors.,  51  (15): [PMID:18630896] [10.1021/jm800481q]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays