RESOMELAGON

ID: ALA5315047

Max Phase: Phase

Molecular Formula: C14H14N6O2

Molecular Weight: 298.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(3): Ap1189 | Resomelagon acetate | AP-1189

Canonical SMILES:  N=C(N)N/N=C/C=C/c1cccn1-c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H14N6O2/c15-14(16)18-17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22/h1-10H,(H4,15,16,18)/b5-3+,17-9+

Standard InChI Key:  ZSDGHWLLLGYAJV-AHEHSYJASA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.1788   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -1.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -1.8728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -2.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -2.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.4392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721   -0.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  4  6  1  0
  8  9  2  0
  7  8  1  0
 10 11  1  0
 11 12  2  0
  9 10  1  0
 11 13  1  0
 14 15  2  0
  5 15  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
 15 16  1  0
 14 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  2  20   1  21  -1
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA5315047

   RESOMELAGON ACETATE

2. Parent:

   

   ALA5315047

   RESOMELAGON

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: 298.31

Molecular Weight (Monoisotopic): 298.1178

AlogP: 1.87

#Rotatable Bonds: 5

Polar Surface Area: 122.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.09

CX LogP: 2.08

CX LogD: 1.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.34

Np Likeness Score: -1.47

References

1. International Nonproprietary Names for Pharmaceutical Substances (INN), 

Source

Source(1):

• International Nonproprietary Names