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

ID: ALA5175900

Chembl Id: CHEMBL5175900

PubChem CID: 168273070

Max Phase: Preclinical

Molecular Formula: C19H12ClF3N6S

Molecular Weight: 448.86

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Nc2nc(Nc3cnc(-c4ccsc4)cn3)ncc2Cl)c1

Standard InChI:  InChI=1S/C19H12ClF3N6S/c20-14-7-26-18(28-16-9-24-15(8-25-16)11-4-5-30-10-11)29-17(14)27-13-3-1-2-12(6-13)19(21,22)23/h1-10H,(H2,25,26,27,28,29)

Standard InChI Key:  GBXRXXFHYLQEKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175900

   ---

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: 448.86

Molecular Weight (Monoisotopic): 448.0485

AlogP: 6.15

#Rotatable Bonds: 5

Polar Surface Area: 75.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa: 0.97

CX LogP: 5.66

CX LogD: 5.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -2.06

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