TP_050n

ID: ALA5077022

Chembl Id: CHEMBL5077022

PubChem CID: 166625943

Max Phase: Preclinical

Molecular Formula: C16H15ClF2N6O

Molecular Weight: 380.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn([C@@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12

Standard InChI:  InChI=1S/C16H15ClF2N6O/c1-9(3-4-20)23-7-10(2)25-13(16(23)26)5-11(21-25)8-24-14(17)6-12(22-24)15(18)19/h5-7,9,15H,3,8H2,1-2H3/t9-/m0/s1

Standard InChI Key:  BEBDKSYNJJVZSO-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA5077022

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.79

Molecular Weight (Monoisotopic): 380.0964

AlogP: 3.11

#Rotatable Bonds: 5

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.16

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.58

References

1. SGC Frankfurt.  (2022)  Data for DCP probe TP-050,  [10.6019/CHEMBL5058641]

2. Sakurai F, Yukawa T, Kina A, Murakami M, Takami K, Morimoto S, Seto M, Kamata M, Yamashita T, Nakashima K, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T..  (2022)  Discovery of Pyrazolo[1,5-a]pyrazin-4-ones as Potent and Brain Penetrant GluN2A-Selective Positive Allosteric Modulators Reducing AMPA Receptor Binding Activity.,  56  [PMID:35051811] [10.1016/j.bmc.2021.116576]

3. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

4. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(3):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library