NA

ID: ALA4461552

PubChem CID: 155528718

Max Phase: Preclinical

Molecular Formula: C21H21N3O

Molecular Weight: 331.42

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NC(=O)c1cn2c(n1)-c1cc(C#CC3CCCC3)ccc1C1CC2C1

Standard InChI:  InChI=1S/C21H21N3O/c22-20(25)19-12-24-16-10-15(11-16)17-8-7-14(9-18(17)21(24)23-19)6-5-13-3-1-2-4-13/h7-9,12-13,15-16H,1-4,10-11H2,(H2,22,25)

Standard InChI Key:  GPEYCYBTKGGTKS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   21.8368   -2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9591   -5.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680   -6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2939   -6.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6351   -4.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8161   -5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6024   -5.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2084   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0228   -4.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2367   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1523   -4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8964   -4.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001   -3.4631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964   -3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5962   -4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6510   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1271   -1.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8294   -2.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8368   -5.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6264   -3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6441   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0438   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4791   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7305   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  1  0
 11  2  1  0
  2  3  1  0
  6  4  1  0
  3  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19  4  1  0
  9 20  1  0
 20 21  3  0
 21  1  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25  1  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4461552

    ---

Associated Targets(Human)

PRKD1 Tchem Protein kinase C mu (1904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MAP3K14 Tchem Mitogen-activated protein kinase kinase kinase 14 (1412 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: 331.42Molecular Weight (Monoisotopic): 331.1685AlogP: 3.62#Rotatable Bonds: 1
Polar Surface Area: 60.91Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.66CX LogP: 3.84CX LogD: 3.84
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: -0.22

References

1. Feng JA, Lee P, Alaoui MH, Barrett K, Castanedo G, Godemann R, McEwan P, Wang X, Wu P, Zhang Y, Harris SF, Staben ST..  (2019)  Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).,  10  (9): [PMID:31531194] [10.1021/acsmedchemlett.8b00658]

Source