5-chloro-N2-(5-(furan-2-yl)pyridin-2-yl)-N4-(3-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine

ID: ALA5179212

Chembl Id: CHEMBL5179212

PubChem CID: 168276699

Max Phase: Preclinical

Molecular Formula: C20H13ClF3N5O

Molecular Weight: 431.81

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccco4)cn3)ncc2Cl)c1

Standard InChI:  InChI=1S/C20H13ClF3N5O/c21-15-11-26-19(28-17-7-6-12(10-25-17)16-5-2-8-30-16)29-18(15)27-14-4-1-3-13(9-14)20(22,23)24/h1-11H,(H2,25,26,27,28,29)

Standard InChI Key:  ZPXVVWBRFQBCJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179212

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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: 431.81

Molecular Weight (Monoisotopic): 431.0761

AlogP: 6.29

#Rotatable Bonds: 5

Polar Surface Area: 75.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.66

CX Basic pKa: 2.05

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.76

References

1. Chen X, Yan Y, Du J, Shen X, He C, Pan H, Zhu J, Liu X..  (2022)  Non-peptidyl non-covalent cathepsin C inhibitoEEr bearing a unique thiophene-substituted pyridine: Design, structure-activity relationship and anti-inflammatory activity in vivo.,  236  [PMID:35429909] [10.1016/j.ejmech.2022.114368]

Source

Source(1):

• Scientific Literature