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

ID: ALA5173569

Chembl Id: CHEMBL5173569

PubChem CID: 168272458

Max Phase: Preclinical

Molecular Formula: C19H12ClF3N6S

Molecular Weight: 448.86

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cccc(Nc2nc(Nc3ncc(-c4ccsc4)cn3)ncc2Cl)c1

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

Standard InChI Key:  ZEUPIZNEEJEXDH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173569

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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: 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: 6.62

CX Basic pKa: ┄

CX LogP: 5.87

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.94

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