3-(4-methoxyphenyl)-N-[(3R)-1-(4-pyridyl)pyrrolidin-3-yl]triazolo[4,5-d]pyrimidin-5-amine

ID: ALA4755149

Chembl Id: CHEMBL4755149

PubChem CID: 86278982

Max Phase: Preclinical

Molecular Formula: C20H20N8O

Molecular Weight: 388.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2nnc3cnc(N[C@@H]4CCN(c5ccncc5)C4)nc32)cc1

Standard InChI:  InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1

Standard InChI Key:  GDSSVNNRCKMPPZ-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4755149

   3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]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: 388.44

Molecular Weight (Monoisotopic): 388.1760

AlogP: 2.30

#Rotatable Bonds: 5

Polar Surface Area: 93.88

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.71

CX LogP: 2.16

CX LogD: 1.32

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.87

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