2-((5-(furan-2-yl)-3-methoxy-2H-pyrrol-2-ylidene)methyl)-1H-pyrrole

ID: ALA2172432

PubChem CID: 137630368

Max Phase: Preclinical

Molecular Formula: C14H12N2O2

Molecular Weight: 240.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=CC(c2ccco2)=N/C1=C\c1ccc[nH]1

Standard InChI:  InChI=1S/C14H12N2O2/c1-17-14-9-12(13-5-3-7-18-13)16-11(14)8-10-4-2-6-15-10/h2-9,15H,1H3/b11-8-

Standard InChI Key:  BFEXLZKQZVVJNY-FLIBITNWSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.8669  -10.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774  -10.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8922  -10.9189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1853  -10.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5516   -9.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748   -9.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522  -10.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951   -8.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235   -8.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4203  -11.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1481  -11.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265  -11.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3560  -10.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5648  -11.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7488  -11.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552  -12.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899  -12.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7756  -12.3034    0.0000 O   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  1  0
  5  1  2  0
  4  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  2 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2172432

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 240.26

Molecular Weight (Monoisotopic): 240.0899

AlogP: 2.98

#Rotatable Bonds: 3

Polar Surface Area: 50.52

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.49

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -0.37

References

1. Su JC, Chen KF, Chen WL, Liu CY, Huang JW, Tai WT, Chen PJ, Kim I, Shiau CW..  (2012)  Synthesis and biological activity of obatoclax derivatives as novel and potent SHP-1 agonists.,  56  [PMID:22982119] [10.1016/j.ejmech.2012.08.024]

Source

Source(1):

• Scientific Literature