3-methyl-1,10-phenanthroline

ID: ALA2205810

Cas Number: 17044-07-4

PubChem CID: 15783796

Max Phase: Preclinical

Molecular Formula: C13H10N2

Molecular Weight: 194.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc2c(ccc3cccnc32)c1

Standard InChI:  InChI=1S/C13H10N2/c1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9/h2-8H,1H3

Standard InChI Key:  PBIOPYCIDCAUBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   15.2658   -9.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4351   -8.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277   -8.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4455   -9.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9164   -9.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7425   -9.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1532   -8.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7318   -8.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2597   -8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6715   -8.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4894   -8.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8965   -8.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4797   -7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6632   -7.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2009   -8.7627    0.0000 C   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
  3 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2205810

   3-Methyl-1,10-phenanthroline

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: 194.24

Molecular Weight (Monoisotopic): 194.0844

AlogP: 3.09

#Rotatable Bonds: ┄

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.51

Np Likeness Score: -0.74

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