US9062043, Table 10, Compound 4

ID: ALA3696943

PubChem CID: 57664074

Max Phase: Preclinical

Molecular Formula: C14H9N5O

Molecular Weight: 263.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2cc(-c3nnn[nH]3)ccc2c2ccccc12

Standard InChI:  InChI=1S/C14H9N5O/c20-14-11-4-2-1-3-9(11)10-6-5-8(7-12(10)15-14)13-16-18-19-17-13/h1-7H,(H,15,20)(H,16,17,18,19)

Standard InChI Key:  AKNIDSUYOQTONF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    5.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    6.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    7.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    7.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140    6.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
 15 10  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3696943

   3-(2H-tetrazol-5-yl)-5H-phenanthridin-6-one

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: 263.26

Molecular Weight (Monoisotopic): 263.0807

AlogP: 1.86

#Rotatable Bonds: 1

Polar Surface Area: 87.32

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.27

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 0.42

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -1.28

References

1.  (2015)  Fused tricyclic compounds as serine-threonine protein kinase and PARP modulators, 

Source

Source(1):

• BindingDB Database