SID26660046

ID: ALA3199002

Chembl Id: CHEMBL3199002

PubChem CID: 135412161

Max Phase: Preclinical

Molecular Formula: C12H13N5O3

Molecular Weight: 275.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/Nc2nc(O)nnc2C)ccc1O

Standard InChI:  InChI=1S/C12H13N5O3/c1-7-11(14-12(19)17-15-7)16-13-6-8-3-4-9(18)10(5-8)20-2/h3-6,18H,1-2H3,(H2,14,16,17,19)/b13-6+

Standard InChI Key:  WKALHYDZUQQREG-AWNIVKPZSA-N

Alternative Forms

1. Parent:

   

   ALA3199002

   ---

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: 275.27

Molecular Weight (Monoisotopic): 275.1018

AlogP: 1.05

#Rotatable Bonds: 4

Polar Surface Area: 112.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 3.77

CX LogP: 1.54

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: -0.83

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays