SID17401551

ID: ALA1509755

Chembl Id: CHEMBL1509755

PubChem CID: 1909242

Max Phase: Preclinical

Molecular Formula: C23H14BrN5O3

Molecular Weight: 488.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(NC(=O)c3ccc(Br)o3)c(C#N)c3nc4ccccc4nc32)cc1

Standard InChI:  InChI=1S/C23H14BrN5O3/c1-31-14-8-6-13(7-9-14)29-21(28-23(30)18-10-11-19(24)32-18)15(12-25)20-22(29)27-17-5-3-2-4-16(17)26-20/h2-11H,1H3,(H,28,30)

Standard InChI Key:  XFENZWARCAUGLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1509755

   5-bromo-N-[3-cyano-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-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: 488.30

Molecular Weight (Monoisotopic): 487.0280

AlogP: 5.06

#Rotatable Bonds: 4

Polar Surface Area: 105.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.01

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays