SID14730198

ID: ALA1354019

Chembl Id: CHEMBL1354019

Cas Number: 306291-96-3

PubChem CID: 1901314

Max Phase: Preclinical

Molecular Formula: C22H21BrN4O4

Molecular Weight: 485.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(NC(=O)c2ccc(Br)o2)c(C(=O)OCC)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C22H21BrN4O4/c1-3-5-12-27-19(26-21(28)15-10-11-16(23)31-15)17(22(29)30-4-2)18-20(27)25-14-9-7-6-8-13(14)24-18/h6-11H,3-5,12H2,1-2H3,(H,26,28)

Standard InChI Key:  WPRVJSRPCSZZTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1354019

   2-[(5-Bromo-furan-2-carbonyl)-amino]-1-butyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid ethyl ester

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: 485.34

Molecular Weight (Monoisotopic): 484.0746

AlogP: 5.17

#Rotatable Bonds: 7

Polar Surface Area: 99.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.87

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays