5-(4-(4-methylpiperazin-1-yl)phenyl)-N2-(5-(thiophen-3-Yl)pyridin-2-yl)-N4-(3-(triftuoromethyl)phenyl)pyrimidine-2,4-diamine

ID: ALA5198107

Chembl Id: CHEMBL5198107

PubChem CID: 168289065

Max Phase: Preclinical

Molecular Formula: C31H28F3N7S

Molecular Weight: 587.67

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1

Standard InChI:  InChI=1S/C31H28F3N7S/c1-40-12-14-41(15-13-40)26-8-5-21(6-9-26)27-19-36-30(38-28-10-7-22(18-35-28)23-11-16-42-20-23)39-29(27)37-25-4-2-3-24(17-25)31(32,33)34/h2-11,16-20H,12-15H2,1H3,(H2,35,36,37,38,39)

Standard InChI Key:  XYOHWVORCBBKOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198107

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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: 587.67

Molecular Weight (Monoisotopic): 587.2079

AlogP: 7.52

#Rotatable Bonds: 7

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 7.86

CX LogP: 7.49

CX LogD: 6.90

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -1.74

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