3-bromo-4-(4-(2-methoxyphenyl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine

ID: ALA1254209

Chembl Id: CHEMBL1254209

Cas Number: 871340-88-4

PubChem CID: 25243801

Max Phase: Preclinical

Molecular Formula: C16H17BrN6O

Molecular Weight: 389.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(c2ncnc3[nH]nc(Br)c23)CC1

Standard InChI:  InChI=1S/C16H17BrN6O/c1-24-12-5-3-2-4-11(12)22-6-8-23(9-7-22)16-13-14(17)20-21-15(13)18-10-19-16/h2-5,10H,6-9H2,1H3,(H,18,19,20,21)

Standard InChI Key:  CQXAPCMYRSTDGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1254209

   3-Bromo-4-(4-(2-methoxyphenyl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine

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: 389.26

Molecular Weight (Monoisotopic): 388.0647

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 70.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: 3.14

CX LogP: 3.00

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.43

References

1. Okuzumi T, Fiedler D, Zhang C, Gray DC, Aizenstein B, Hoffman R, Shokat KM..  (2009)  Inhibitor hijacking of Akt activation.,  5  (7): [PMID:19465931] [10.1038/nchembio.183]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays