SID26664211

ID: ALA1990259

Chembl Id: CHEMBL1990259

PubChem CID: 135554347

Max Phase: Preclinical

Molecular Formula: C22H20N6O2

Molecular Weight: 400.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1

Standard InChI:  InChI=1S/C22H20N6O2/c1-14-21(15(2)28(27-14)17-6-4-3-5-7-17)19-12-20(25-24-19)22(30)26-23-13-16-8-10-18(29)11-9-16/h3-13,29H,1-2H3,(H,24,25)(H,26,30)/b23-13+

Standard InChI Key:  AGLGFXQYOKXBLY-YDZHTSKRSA-N

Alternative Forms

1. Parent:

   

   ALA1990259

   ---

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: 400.44

Molecular Weight (Monoisotopic): 400.1648

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 108.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.08

CX Basic pKa: 2.52

CX LogP: 3.33

CX LogD: 3.32

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays