5-chloro-N2-[5-(4-methylpiperazin-1-yl)-2-pyridyl]-N4-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

ID: ALA4859234

Chembl Id: CHEMBL4859234

PubChem CID: 156768862

Max Phase: Preclinical

Molecular Formula: C21H21ClF3N7

Molecular Weight: 463.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1

Standard InChI:  InChI=1S/C21H21ClF3N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30)

Standard InChI Key:  JNAOGJWOQFVLOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4859234

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 463.90

Molecular Weight (Monoisotopic): 463.1499

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 69.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.64

CX Basic pKa: 7.65

CX LogP: 5.02

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.86

References

1. Chen X, Yan Y, Zhang Z, Zhang F, Liu M, Du L, Zhang H, Shen X, Zhao D, Shi JB, Liu X..  (2021)  Discovery and In Vivo Anti-inflammatory Activity Evaluation of a Novel Non-peptidyl Non-covalent Cathepsin C Inhibitor.,  64  (16.0): [PMID:34374541] [10.1021/acs.jmedchem.1c00104]

2. 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