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

ID: ALA5186113

Chembl Id: CHEMBL5186113

PubChem CID: 168282652

Max Phase: Preclinical

Molecular Formula: C32H30F3N7S

Molecular Weight: 601.70

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(-c5ccsc5)cn4)nc3Nc3cccc(C(F)(F)F)c3)cc2)CC1

Standard InChI:  InChI=1S/C32H30F3N7S/c1-41-12-14-42(15-13-41)20-22-5-7-23(8-6-22)28-19-37-31(39-29-10-9-24(18-36-29)25-11-16-43-21-25)40-30(28)38-27-4-2-3-26(17-27)32(33,34)35/h2-11,16-19,21H,12-15,20H2,1H3,(H2,36,37,38,39,40)

Standard InChI Key:  RJKKBSVUDSLXMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186113

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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: 601.70

Molecular Weight (Monoisotopic): 601.2235

AlogP: 7.52

#Rotatable Bonds: 8

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: 10.22

CX Basic pKa: 8.11

CX LogP: 7.32

CX LogD: 6.53

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: -1.71

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