3-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

ID: ALA3398197

Chembl Id: CHEMBL3398197

PubChem CID: 118727276

Max Phase: Preclinical

Molecular Formula: C19H12BrN5O2

Molecular Weight: 422.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C19H12BrN5O2/c1-24-9-12(11-8-10(20)5-6-13(11)24)15-16(19(27)21-18(15)26)17-23-22-14-4-2-3-7-25(14)17/h2-9H,1H3,(H,21,26,27)

Standard InChI Key:  NUYWNZSBAIIEGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3398197

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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: 422.24

Molecular Weight (Monoisotopic): 421.0174

AlogP: 2.55

#Rotatable Bonds: 2

Polar Surface Area: 81.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.75

CX Basic pKa: 1.18

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.22

References

1. Ye Q, Mao W, Zhou Y, Xu L, Li Q, Gao Y, Wang J, Li C, Xu Y, Xu Y, Liao H, Zhang L, Gao J, Li J, Pang T..  (2015)  Synthesis and biological evaluation of 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-(indol-3-yl)-maleimides as potent, selective GSK-3β inhibitors and neuroprotective agents.,  23  (5): [PMID:25662701] [10.1016/j.bmc.2014.12.026]

Source

Source(1):

• Scientific Literature