ID: ALA4215227

Max Phase: Preclinical

Molecular Formula: C12H11BrN4

Molecular Weight: 291.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc2cc(C)ccc2n2ncc(Br)c12

Standard InChI:  InChI=1S/C12H11BrN4/c1-7-3-4-10-9(5-7)16-12(14-2)11-8(13)6-15-17(10)11/h3-6H,1-2H3,(H,14,16)

Standard InChI Key:  HYYMGIWJTJOXGT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 291.15

Molecular Weight (Monoisotopic): 290.0167

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 42.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.36

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -1.60

References

1. Patinote C, Bou Karroum N, Moarbess G, Deleuze-Masquefa C, Hadj-Kaddour K, Cuq P, Diab-Assaf M, Kassab I, Bonnet PA..  (2017)  Imidazo[1,2-a]pyrazine, Imidazo[1,5-a]quinoxaline and Pyrazolo[1,5-a]quinoxaline derivatives as IKK1 and IKK2 inhibitors.,  138  [PMID:28750313] [10.1016/j.ejmech.2017.07.021]

Source

Source(1):

• Scientific Literature