SID16953786

ID: ALA1381243

Chembl Id: CHEMBL1381243

PubChem CID: 1564382

Max Phase: Preclinical

Molecular Formula: C25H21BrN4O4S

Molecular Weight: 553.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C25H21BrN4O4S/c1-2-3-15-30-23-21(27-17-11-7-8-12-18(17)28-23)22(35(32,33)16-9-5-4-6-10-16)24(30)29-25(31)19-13-14-20(26)34-19/h4-14H,2-3,15H2,1H3,(H,29,31)

Standard InChI Key:  KDGFUSZPPZFVQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1381243

   N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-5-bromofuran-2-carboxamide

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: 553.44

Molecular Weight (Monoisotopic): 552.0467

AlogP: 5.83

#Rotatable Bonds: 7

Polar Surface Area: 107.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays