3,8-dimethyl-1,10-phenanthroline

ID: ALA2205809

Cas Number: 3002-80-0

PubChem CID: 12987698

Max Phase: Preclinical

Molecular Formula: C14H12N2

Molecular Weight: 208.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnc2c(ccc3cc(C)cnc32)c1

Standard InChI:  InChI=1S/C14H12N2/c1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9/h3-8H,1-2H3

Standard InChI Key:  KSACKJIWQPGKMJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   20.2684   -6.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4377   -4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0303   -5.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4481   -6.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9190   -6.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7450   -6.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1558   -5.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7344   -4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2623   -4.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6741   -5.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4920   -5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8991   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4823   -4.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6658   -4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2035   -5.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9825   -5.4830    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
  7 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2205809

   3,8-Dimethyl-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: 208.26

Molecular Weight (Monoisotopic): 208.1000

AlogP: 3.40

#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: 5.30

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: -0.30

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