SID17416093

ID: ALA1981657

Chembl Id: CHEMBL1981657

PubChem CID: 135501780

Max Phase: Preclinical

Molecular Formula: C13H11N5O6

Molecular Weight: 333.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-]

Standard InChI:  InChI=1S/C13H11N5O6/c14-13(17-18(22)23)16-15-6-8-2-4-11(24-8)7-1-3-10(19)9(5-7)12(20)21/h1-6,19H,(H,20,21)(H3,14,16,17)/b15-6-

Standard InChI Key:  BZTOOBISHURJRM-UUASQNMZSA-N

Alternative Forms

1. Parent:

   

   ALA1981657

   ---

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: 333.26

Molecular Weight (Monoisotopic): 333.0709

AlogP: 0.78

#Rotatable Bonds: 5

Polar Surface Area: 176.58

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.70

CX Basic pKa: 1.67

CX LogP: 1.06

CX LogD: -2.18

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.27

Np Likeness Score: -0.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays