N-[3-[3-(6-quinolyl)imidazo[1,2-a]pyrazin-6-yl]phenyl]methanesulfonamide

ID: ALA3731039

Chembl Id: CHEMBL3731039

PubChem CID: 117769394

Max Phase: Preclinical

Molecular Formula: C22H17N5O2S

Molecular Weight: 415.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1cccc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)c1

Standard InChI:  InChI=1S/C22H17N5O2S/c1-30(28,29)26-18-6-2-4-16(11-18)20-14-27-21(12-25-22(27)13-24-20)17-7-8-19-15(10-17)5-3-9-23-19/h2-14,26H,1H3

Standard InChI Key:  NFGJZEQHIVJGDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3731039

   N-[3-(3-quinolin-6-ylimidazo[1,2-a]pyrazin-6-yl)phenyl]methanesulfonamide

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: 415.48

Molecular Weight (Monoisotopic): 415.1103

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 89.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.45

CX Basic pKa: 4.38

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.59

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source

Source(1):

• Patent Bioactivity Data