N-(3-((5-chlom-2-((5-(thiophen-3-yl)pyridin-2-yl)amino)pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA5186557

Chembl Id: CHEMBL5186557

PubChem CID: 163409160

Max Phase: Preclinical

Molecular Formula: C21H17ClN6OS

Molecular Weight: 436.93

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)c1

Standard InChI:  InChI=1S/C21H17ClN6OS/c1-13(29)25-16-3-2-4-17(9-16)26-20-18(22)11-24-21(28-20)27-19-6-5-14(10-23-19)15-7-8-30-12-15/h2-12H,1H3,(H,25,29)(H2,23,24,26,27,28)

Standard InChI Key:  CVEIEBFUSJRUSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186557

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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: 436.93

Molecular Weight (Monoisotopic): 436.0873

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 91.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.04

CX Basic pKa: 2.56

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -2.03

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