US9138423, 2,5-dimethyl-1H-pyrrole

ID: ALA3901947

Cas Number: 625-84-3

PubChem CID: 12265

Product Number: S49209, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H9N

Molecular Weight: 95.14

Molecule Type: Small molecule

Associated Items:

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Names and Identifiers

Canonical SMILES:  Cc1ccc(C)[nH]1

Standard InChI:  InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3

Standard InChI Key:  PAPNRQCYSFBWDI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    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
  5  6  1  0
  5  7  1  0
  7  2  1  0
M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

HMBS Tbio Porphobilinogen deaminase (404 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 95.14Molecular Weight (Monoisotopic): 95.0735AlogP: 1.63#Rotatable Bonds:
Polar Surface Area: 15.79Molecular Species: NEUTRALHBA: HBD: 1
#RO5 Violations: HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 1.45CX LogD: 1.45
Aromatic Rings: 1Heavy Atoms: 7QED Weighted: 0.50Np Likeness Score: -0.78

References

1.  (2015)  Use of inhibitors of porphobilinogen deaminase in the treatment of congenital erythropoietic porphyria, 
2.  (2013)  Use of inhibitors of porphobilinogen deaminase in the treatment of congenital erythropoietic porphyria,