2-Amino-N-(2-chloro-5-(6-(3-(methylamino)propoxy)pyridin-3-yl)phenyl)oxazole-4-carboxamide

ID: ALA4474352

PubChem CID: 135188124

Max Phase: Preclinical

Molecular Formula: C19H20ClN5O3

Molecular Weight: 401.85

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CNCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1

Standard InChI:  InChI=1S/C19H20ClN5O3/c1-22-7-2-8-27-17-6-4-13(10-23-17)12-3-5-14(20)15(9-12)24-18(26)16-11-28-19(21)25-16/h3-6,9-11,22H,2,7-8H2,1H3,(H2,21,25)(H,24,26)

Standard InChI Key:  OCFTWEQEAQHUFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.9156   -9.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091   -8.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -8.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -7.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245   -8.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440   -7.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6392   -6.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3587   -7.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3587   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6392   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0538   -9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   -9.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4684   -9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4684   -8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7774   -8.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -9.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9115   -9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6067   -9.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3262   -9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0172   -9.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7408   -9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245   -6.8005    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   -8.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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  9 14  2  0
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 19 18  2  0
 20 19  1  0
 15 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 10 27  1  0
  2 28  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4474352

    ---

Associated Targets(Human)

PAICS Tchem Multifunctional protein ADE2 (310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 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: 401.85Molecular Weight (Monoisotopic): 401.1255AlogP: 3.21#Rotatable Bonds: 8
Polar Surface Area: 115.30Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 12.98CX Basic pKa: 10.10CX LogP: 2.41CX LogD: -0.18
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.50Np Likeness Score: -1.58

References

1.  (2018)  Oxazole derivatives for use in the treatment of cancer, 

Source