SID26753605

ID: ALA355496

Chembl Id: CHEMBL355496

Max Phase: Preclinical

Molecular Formula: C16H10BrN3O2

Molecular Weight: 356.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12

Standard InChI:  InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H

Standard InChI Key:  SAQUSDSPQYQNBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA355496

   ---

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: 356.18

Molecular Weight (Monoisotopic): 354.9956

AlogP: 5.18

#Rotatable Bonds: 2

Polar Surface Area: 81.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.31

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7. La Pietra V, La Regina G, Coluccia A, Famiglini V, Pelliccia S, Plotkin B, Eldar-Finkelman H, Brancale A, Ballatore C, Crowe A, Brunden KR, Marinelli L, Novellino E, Silvestri R..  (2013)  Design, synthesis, and biological evaluation of 1-phenylpyrazolo[3,4-e]pyrrolo[3,4-g]indolizine-4,6(1H,5H)-diones as new glycogen synthase kinase-3β inhibitors.,  56  (24): [PMID:24295046] [10.1021/jm401466v]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays