5-Chloro-N2-(4-(trifluoromethoxy)phenyl)-N4-(3-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine

ID: ALA4878972

PubChem CID: 156768859

Max Phase: Preclinical

Molecular Formula: C18H11ClF6N4O

Molecular Weight: 448.75

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1

Standard InChI:  InChI=1S/C18H11ClF6N4O/c19-14-9-26-16(28-11-4-6-13(7-5-11)30-18(23,24)25)29-15(14)27-12-3-1-2-10(8-12)17(20,21)22/h1-9H,(H2,26,27,28,29)

Standard InChI Key:  GTMQIKCQGDSJKP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.4474  -12.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8651  -12.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8622  -11.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1536  -11.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5684  -11.0588    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5734  -12.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2805  -12.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9855  -12.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6921  -12.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0319  -12.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4002  -12.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4011  -13.5144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8029  -11.9855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2157  -12.6954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3306  -11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6216  -11.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6235  -12.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3307  -12.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136  -11.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062  -11.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4982  -11.0666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7903  -12.1795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6075  -12.1795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4878972

    ---

Associated Targets(Human)

CTSC Tchem Dipeptidyl peptidase I (1385 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 448.75Molecular Weight (Monoisotopic): 448.0526AlogP: 6.53#Rotatable Bonds: 5
Polar Surface Area: 59.07Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.92CX Basic pKa: 2.80CX LogP: 7.12CX LogD: 7.12
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -1.58

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]

Source