SID17505865

ID: ALA2359467

Chembl Id: CHEMBL2359467

PubChem CID: 135498002

Max Phase: Preclinical

Molecular Formula: C20H18N6O2

Molecular Weight: 374.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)c1O

Standard InChI:  InChI=1S/C20H18N6O2/c1-28-16-9-5-8-15(18(16)27)10-24-25-19-17-20(22-12-21-19)26(13-23-17)11-14-6-3-2-4-7-14/h2-10,12-13,27H,11H2,1H3,(H,21,22,25)/b24-10+

Standard InChI Key:  RMCMSUNNRIEBDG-YSURURNPSA-N

Alternative Forms

1. Parent:

   

   ALA2359467

   ---

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: 374.40

Molecular Weight (Monoisotopic): 374.1491

AlogP: 3.03

#Rotatable Bonds: 6

Polar Surface Area: 97.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.27

CX Basic pKa: 4.35

CX LogP: 3.61

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.14

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays