5-fluoro-2-[5-[[1-(1-methyl-4-piperidyl)pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]benzonitrile

ID: ALA4757911

Chembl Id: CHEMBL4757911

PubChem CID: 89720345

Max Phase: Preclinical

Molecular Formula: C20H19FN10

Molecular Weight: 418.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(n2cc(Nc3ncc4nnn(-c5ccc(F)cc5C#N)c4n3)cn2)CC1

Standard InChI:  InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26)

Standard InChI Key:  AWEOBSGKFWBFJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4757911

   5-Fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile

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: 418.44

Molecular Weight (Monoisotopic): 418.1778

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 113.37

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: 8.88

CX LogP: 1.87

CX LogD: 0.59

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -2.05

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