7-((1s,4s)-4-Aminocyclohexyl)-5-(2-fluoro-4-methylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine

ID: ALA5177284

Chembl Id: CHEMBL5177284

PubChem CID: 164946835

Max Phase: Preclinical

Molecular Formula: C19H22FN5

Molecular Weight: 339.42

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1

Standard InChI:  InChI=1S/C19H22FN5/c1-11-2-7-14(16(20)8-11)15-9-25(13-5-3-12(21)4-6-13)19-17(15)18(22)23-10-24-19/h2,7-10,12-13H,3-6,21H2,1H3,(H2,22,23,24)/t12-,13+

Standard InChI Key:  DSKYHEJWWIBREA-BETUJISGSA-N

Alternative Forms

1. Parent:

   

   ALA5177284

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.42

Molecular Weight (Monoisotopic): 339.1859

AlogP: 3.57

#Rotatable Bonds: 2

Polar Surface Area: 82.75

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 3.11

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.73

References

1. Yuan X, Chen Y, Tang M, Wei Y, Shi M, Yang Y, Zhou Y, Yang T, Liu J, Liu K, Deng D, Zhang C, Chen L..  (2022)  Discovery of Potent and Selective Receptor-Interacting Serine/Threonine Protein Kinase 2 (RIPK2) Inhibitors for the Treatment of Inflammatory Bowel Diseases (IBDs).,  65  (13.0): [PMID:35709396] [10.1021/acs.jmedchem.2c00604]

Source

Source(1):

• Scientific Literature