N-[1-(1-methyl-4-piperidyl)pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-5-amine

ID: ALA4786970

Chembl Id: CHEMBL4786970

PubChem CID: 89720115

Max Phase: Preclinical

Molecular Formula: C17H21N11

Molecular Weight: 379.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(n2cc(Nc3ncc4nnn(-c5ccn(C)n5)c4n3)cn2)CC1

Standard InChI:  InChI=1S/C17H21N11/c1-25-6-3-13(4-7-25)27-11-12(9-19-27)20-17-18-10-14-16(21-17)28(24-22-14)15-5-8-26(2)23-15/h5,8-11,13H,3-4,6-7H2,1-2H3,(H,18,20,21)

Standard InChI Key:  QLMUKECAWOUFRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786970

   N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-5-amine

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: 379.43

Molecular Weight (Monoisotopic): 379.1981

AlogP: 1.15

#Rotatable Bonds: 4

Polar Surface Area: 107.40

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.23

CX Basic pKa: 8.88

CX LogP: 0.89

CX LogD: -0.38

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.11

References

1. Grädler U,Busch M,Leuthner B,Raba M,Burgdorf L,Lehmann M,Linde N,Esdar C.  (2020)  Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.,  30  (22): [PMID:32927028] [10.1016/j.bmcl.2020.127551]

Source

Source(1):

• Scientific Literature