4-(2-(Cyclopentylmethyl)-5-methyl-2H-1,2,3-triazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA4518995

Chembl Id: CHEMBL4518995

PubChem CID: 142744352

Max Phase: Preclinical

Molecular Formula: C15H18N6

Molecular Weight: 282.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(CC2CCCC2)nc1-c1ncnc2[nH]ccc12

Standard InChI:  InChI=1S/C15H18N6/c1-10-13(14-12-6-7-16-15(12)18-9-17-14)20-21(19-10)8-11-4-2-3-5-11/h6-7,9,11H,2-5,8H2,1H3,(H,16,17,18)

Standard InChI Key:  AMQAEOAHHYUBRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518995

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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: 282.35

Molecular Weight (Monoisotopic): 282.1593

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.67

CX Basic pKa: 0.75

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.68

References

1. Lee SM, Yoon KB, Lee HJ, Kim J, Chung YK, Cho WJ, Mukai C, Choi S, Kang KW, Han SY, Ko H, Kim YC..  (2016)  The discovery of 2,5-isomers of triazole-pyrrolopyrimidine as selective Janus kinase 2 (JAK2) inhibitors versus JAK1 and JAK3.,  24  (21): [PMID:27555284] [10.1016/j.bmc.2016.08.008]

Source

Source(1):

• Scientific Literature