2,5-dimethyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA4848708

PubChem CID: 164615494

Max Phase: Preclinical

Molecular Formula: C11H15N3

Molecular Weight: 189.26

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1[nH]c2nc(C)ncc2c1C

Standard InChI:  InChI=1S/C11H15N3/c1-4-5-10-7(2)9-6-12-8(3)13-11(9)14-10/h6H,4-5H2,1-3H3,(H,12,13,14)

Standard InChI Key:  ZRQKZMBAVFTMEK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   24.9655   -5.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6803   -5.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3968   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3940   -4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9666   -4.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6745   -4.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4983   -3.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6815   -3.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3531   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1120   -5.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2640   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6715   -1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5473   -4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  3 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4848708

    ---

Associated Targets(Human)

PDK2 Tchem Pyruvate dehydrogenase kinase isoform 2 (894 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 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: 189.26Molecular Weight (Monoisotopic): 189.1266AlogP: 2.53#Rotatable Bonds: 2
Polar Surface Area: 41.57Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.77CX LogP: 2.60CX LogD: 2.59
Aromatic Rings: 2Heavy Atoms: 14QED Weighted: 0.79Np Likeness Score: -0.64

References

1. Akaki T, Bessho Y, Ito T, Fujioka S, Ubukata M, Mori G, Yamanaka K, Orita T, Doi S, Iwanaga T, Ikegashira K, Hantani Y, Nakanishi I, Adachi T..  (2021)  Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.,  44  [PMID:34274549] [10.1016/j.bmc.2021.116283]

Source