SID47193853

ID: ALA1703515

Chembl Id: CHEMBL1703515

Cas Number: 5016-18-2

PubChem CID: 5351216

Max Phase: Preclinical

Molecular Formula: C6H5N5O2

Molecular Weight: 179.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)[nH]c2nncnc2c1=O

Standard InChI:  InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)

Standard InChI Key:  ZLLAXLPOOMLVRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1703515

   Reumycin

Molecule Features

Natural Product: Yes

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: 179.14

Molecular Weight (Monoisotopic): 179.0443

AlogP: -1.59

#Rotatable Bonds: 0

Polar Surface Area: 93.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.68

CX Basic pKa:

CX LogP: -0.30

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: -1.04

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays