SID490294

ID: ALA1977744

Chembl Id: CHEMBL1977744

PubChem CID: 135503397

Max Phase: Preclinical

Molecular Formula: C16H15N3O4

Molecular Weight: 313.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(N)[n+]([O-])c3ccccc3[n+]2[O-])cc1OC

Standard InChI:  InChI=1S/C16H15N3O4/c1-22-13-8-7-10(9-14(13)23-2)15-16(17)19(21)12-6-4-3-5-11(12)18(15)20/h3-9H,17H2,1-2H3

Standard InChI Key:  FMAYVRJZZULQNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1977744

   ---

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: 313.31

Molecular Weight (Monoisotopic): 313.1063

AlogP: 1.37

#Rotatable Bonds: 3

Polar Surface Area: 98.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.28

CX LogD: -2.28

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays