SID500830

ID: ALA1971576

Chembl Id: CHEMBL1971576

PubChem CID: 136611610

Max Phase: Preclinical

Molecular Formula: C17H14N8O6

Molecular Weight: 426.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)C(O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C17H14N8O6/c18-17(19)23-22-13(15(26)8-1-3-9(4-2-8)24(28)29)14-16(27)21-12-7-10(25(30)31)5-6-11(12)20-14/h1-7,15,26H,(H,21,27)(H4,18,19,23)/b22-13-

Standard InChI Key:  BNYLDSTYMGXKHZ-XKZIYDEJSA-N

Alternative Forms

1. Parent:

   

   ALA1971576

   ---

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: 426.35

Molecular Weight (Monoisotopic): 426.1036

AlogP: 0.66

#Rotatable Bonds: 6

Polar Surface Area: 226.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.85

CX Basic pKa: 7.36

CX LogP: 1.80

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.16

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays