SID103904673

ID: ALA2006276

PubChem CID: 49830552

Max Phase: Preclinical

Molecular Formula: C19H16N4O2

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1Nc1cc(Nc3ccncc3)ccc1C(=O)N2

Standard InChI:  InChI=1S/C19H16N4O2/c1-25-17-4-2-3-15-18(17)22-16-11-13(5-6-14(16)19(24)23-15)21-12-7-9-20-10-8-12/h2-11,22H,1H3,(H,20,21)(H,23,24)

Standard InChI Key:  VKWVIEBXAPQKKA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.6392    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    0.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099    0.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168   -0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3051   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 23  1  0
  2 11  2  0
  3  7  1  0
  3  8  1  0
  4 10  1  0
  4 11  1  0
  5 14  1  0
  5 20  1  0
  6 24  2  0
  6 25  1  0
  7  9  1  0
  7 13  2  0
  8 10  2  0
  8 12  1  0
  9 11  1  0
  9 15  2  0
 10 16  1  0
 12 18  2  0
 13 14  1  0
 14 17  2  0
 15 17  1  0
 16 19  2  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 21 24  1  0
 22 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2006276

   1-Methoxy-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-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: 332.36

Molecular Weight (Monoisotopic): 332.1273

AlogP: 4.14

#Rotatable Bonds: 3

Polar Surface Area: 75.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.97

CX LogP: 3.90

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -0.49

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays