2-(pyridin-2-yl)-9H-quinolino[4,3,2-de][1,10]phenanthrolin-9-one

ID: ALA4742969

PubChem CID: 4595742

Max Phase: Preclinical

Molecular Formula: C23H12N4O

Molecular Weight: 360.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2cccnc2-c2nc(-c3ccccn3)cc3c2c1nc1ccccc13

Standard InChI:  InChI=1S/C23H12N4O/c28-23-14-7-5-11-25-20(14)21-19-15(12-18(27-21)17-9-3-4-10-24-17)13-6-1-2-8-16(13)26-22(19)23/h1-12H

Standard InChI Key:  ABYZQLNEHFFRNI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.1255   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -2.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -2.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -3.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -2.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601   -3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -4.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437   -4.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -5.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -6.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -7.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -7.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   -6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553   -6.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  2 18  1  0
  8  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8 17  2  0
 16 11  2  0
 10  9  2  0
  9  8  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 20 22  1  0
  1 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4742969

   9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 2-(2-pyridinyl)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 360.38

Molecular Weight (Monoisotopic): 360.1011

AlogP: 4.45

#Rotatable Bonds: 1

Polar Surface Area: 68.63

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.95

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: 0.04

References

1. Nakano, Takumi, Takeda, Shunichi, Brown, J.B..  (2020)  Active learning effectively identifies a minimal set of maximally informative and asymptotically performant cytotoxic structure-activity patterns in NCI-60 cell lines,  11  (9): [PMID:33479700] [10.1039/d0md00110d]

Source

Source(1):

• Scientific Literature