SID17503926

ID: ALA2007318

Chembl Id: CHEMBL2007318

PubChem CID: 135497924

Max Phase: Preclinical

Molecular Formula: C17H15N5O3

Molecular Weight: 337.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(O)c3)n2)cc1

Standard InChI:  InChI=1S/C17H15N5O3/c1-25-13-5-3-12(4-6-13)14-10-19-22-17(20-14)21-18-9-11-2-7-15(23)16(24)8-11/h2-10,23-24H,1H3,(H,20,21,22)/b18-9+

Standard InChI Key:  RITMRJDYCKPQEK-GIJQJNRQSA-N

Alternative Forms

1. Parent:

   

   ALA2007318

   ---

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: 337.34

Molecular Weight (Monoisotopic): 337.1175

AlogP: 2.40

#Rotatable Bonds: 5

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: 8.90

CX Basic pKa: 3.65

CX LogP: 2.84

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.37

Np Likeness Score: -1.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays