SID99361109

ID: ALA1971443

PubChem CID: 46904963

Max Phase: Preclinical

Molecular Formula: C15H10N2O3

Molecular Weight: 266.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c(c1)COc1c3cc4c(cc3nn1-2)OCO4

Standard InChI:  InChI=1S/C15H10N2O3/c1-2-4-12-9(3-1)7-18-15-10-5-13-14(20-8-19-13)6-11(10)16-17(12)15/h1-6H,7-8H2

Standard InChI Key:  AYQUHPYWEYGYCI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 24  0  0  0  0  0  0  0  0999 V2000
   -0.7006   -1.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    0.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 15  1  0
  2 10  1  0
  2 18  1  0
  3 11  1  0
  3 18  1  0
  4  5  1  0
  4  7  1  0
  4  9  1  0
  5  8  2  0
  6  7  2  0
  6  8  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
  9 16  2  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 14 15  1  0
 14 17  2  0
 16 19  1  0
 17 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1971443

   5,7,20-Trioxa-11,12-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1,3,8,10,13,15,17-heptaene

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: 266.26

Molecular Weight (Monoisotopic): 266.0691

AlogP: 2.65

#Rotatable Bonds: ┄

Polar Surface Area: 45.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.30

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays