2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid

ID: ALA4514651

PubChem CID: 90117871

Max Phase: Preclinical

Molecular Formula: C14H15N3O3

Molecular Weight: 273.29

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O

Standard InChI:  InChI=1S/C14H15N3O3/c1-8-3-4-9(2)17(8)12-7-10(13(18)16-15)5-6-11(12)14(19)20/h3-7H,15H2,1-2H3,(H,16,18)(H,19,20)

Standard InChI Key:  VTEOEZZCPIDOEZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   25.3787  -18.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6619  -18.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6615  -17.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9514  -17.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2385  -17.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2362  -18.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9490  -18.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5236  -18.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8110  -18.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0983  -18.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5236  -19.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3783  -17.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0910  -17.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3783  -16.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3787  -19.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1976  -19.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6809  -19.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1747  -18.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5888  -17.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6619  -19.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  3 12  1  0
 12 13  1  0
 12 14  2  0
 15  1  1  0
 15 16  2  0
 16 17  1  0
 18 17  2  0
  1 18  1  0
 18 19  1  0
 15 20  1  0
M  END

Associated Targets(Human)

MYC Tchem Myc proto-oncogene protein (1178 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H2171 (837 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MM1.S (1111 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: 273.29Molecular Weight (Monoisotopic): 273.1113AlogP: 1.40#Rotatable Bonds: 3
Polar Surface Area: 97.35Molecular Species: ACIDHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 3.38CX Basic pKa: 2.63CX LogP: 1.15CX LogD: -1.89
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.45Np Likeness Score: -1.14

References

1.  (2015)  Pyrrol-1-yl benzoic acid derivatives useful as myc inhibitors, 

Source