SID7978392

ID: ALA1313195

PubChem CID: 1356461

Max Phase: Preclinical

Molecular Formula: C25H19N3O3

Molecular Weight: 409.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C25H19N3O3/c1-14-22(25(31)28(26(14)2)17-6-4-3-5-7-17)27-23(29)18-12-10-15-8-9-16-11-13-19(24(27)30)21(18)20(15)16/h3-7,10-13H,8-9H2,1-2H3

Standard InChI Key:  YLODKBMOSJRQRM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
    1.5771    0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479   -0.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -0.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 13  2  0
  3 14  2  0
  4  8  1  0
  4 12  1  0
  4 13  1  0
  5  6  1  0
  5 14  1  0
  5 22  1  0
  6 15  1  0
  6 26  1  0
  7  9  1  0
  7 10  2  0
  7 11  1  0
  8 14  1  0
  8 15  2  0
  9 12  1  0
  9 18  2  0
 10 13  1  0
 10 19  1  0
 11 16  1  0
 11 17  2  0
 15 25  1  0
 16 20  2  0
 16 23  1  0
 17 21  1  0
 17 24  1  0
 18 20  1  0
 19 21  2  0
 22 27  2  0
 22 28  1  0
 23 24  1  0
 27 29  1  0
 28 30  2  0
 29 31  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1313195

   6-(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

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: 409.45

Molecular Weight (Monoisotopic): 409.1426

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 64.31

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -0.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays