5-(4-aminophenyl)-N2-(5-(thiophen-3-yl)pyridin-2-Yl)-N4-(3-(tr(fluoromethyl)phenyl)pyrimidine-2,4-diamine

ID: ALA5176578

Chembl Id: CHEMBL5176578

PubChem CID: 168272562

Max Phase: Preclinical

Molecular Formula: C26H19F3N6S

Molecular Weight: 504.54

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C26H19F3N6S/c27-26(28,29)19-2-1-3-21(12-19)33-24-22(16-4-7-20(30)8-5-16)14-32-25(35-24)34-23-9-6-17(13-31-23)18-10-11-36-15-18/h1-15H,30H2,(H2,31,32,33,34,35)

Standard InChI Key:  KMGCPKDAPLNDRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176578

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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: 504.54

Molecular Weight (Monoisotopic): 504.1344

AlogP: 7.36

#Rotatable Bonds: 6

Polar Surface Area: 88.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa: 3.83

CX LogP: 6.70

CX LogD: 6.70

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -1.59

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