SID49726062

ID: ALA3190735

PubChem CID: 56642942

Max Phase: Preclinical

Molecular Formula: C15H14IN3O3

Molecular Weight: 284.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1.[I-]

Standard InChI:  InChI=1S/C15H13N3O3.HI/c1-18-6-2-3-12(9-18)15(19)17-16-8-11-4-5-13-14(7-11)21-10-20-13;/h2-9H,10H2,1H3;1H/b16-8+;

Standard InChI Key:  MHRLVUOUDLEEFT-OHGISNTKSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    5.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8394    5.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    5.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    5.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516    7.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8496    7.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    8.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8746    5.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    3.3550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 13  1  0
  2  8  1  0
  2 13  1  0
  3 16  2  0
  4  5  1  0
  4 16  1  0
  5 15  2  0
  6 17  1  0
  6 19  2  0
  6 21  1  0
  7  8  1  0
  7 10  2  0
  8 11  2  0
  9 10  1  0
  9 12  2  0
  9 15  1  0
 11 12  1  0
 14 16  1  0
 14 17  2  0
 14 18  1  0
 18 20  2  0
 19 20  1  0
M  CHG  2   6   1  22  -1
M  END

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: 284.30

Molecular Weight (Monoisotopic): 284.1030

AlogP: 1.00

#Rotatable Bonds: 3

Polar Surface Area: 63.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.89

CX Basic pKa: 0.83

CX LogP: -2.57

CX LogD: -2.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays