4,7-Diformyl-1,10-phenanthroline

ID: ALA2205801

Cas Number: 130897-87-9

PubChem CID: 14434082

Max Phase: Preclinical

Molecular Formula: C14H8N2O2

Molecular Weight: 236.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=Cc1ccnc2c1ccc1c(C=O)ccnc12

Standard InChI:  InChI=1S/C14H8N2O2/c17-7-9-3-5-15-13-11(9)1-2-12-10(8-18)4-6-16-14(12)13/h1-8H

Standard InChI Key:  HCJOBZLFARGFLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   20.7945  -13.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9639  -12.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5564  -12.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9742  -13.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4452  -13.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2712  -13.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6819  -12.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2605  -12.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7885  -12.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2002  -12.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0181  -12.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4252  -12.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0085  -11.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1919  -11.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5453  -11.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9534  -10.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6660  -11.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4927  -11.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0
  9  2  2  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
 11  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  2 15  1  0
 15 16  2  0
  8 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2205801

   1,10-Phenanthroline-4,7-dicarbaldehyde

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: 236.23

Molecular Weight (Monoisotopic): 236.0586

AlogP: 2.41

#Rotatable Bonds: 2

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.09

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: 0.05

References

1. Thiele S, Malmgaard-Clausen M, Engel-Andreasen J, Steen A, Rummel PC, Nielsen MC, Gloriam DE, Frimurer TM, Ulven T, Rosenkilde MM..  (2012)  Modulation in selectivity and allosteric properties of small-molecule ligands for CC-chemokine receptors.,  55  (18): [PMID:22957890] [10.1021/jm301121j]

Source

Source(1):

• Scientific Literature