SID17433662

ID: ALA3196591

Chembl Id: CHEMBL3196591

PubChem CID: 135425063

Max Phase: Preclinical

Molecular Formula: C19H24N6O

Molecular Weight: 352.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1

Standard InChI:  InChI=1S/C19H24N6O/c26-16-8-2-1-7-15(16)14-20-23-17-13-18(24-9-3-4-10-24)22-19(21-17)25-11-5-6-12-25/h1-2,7-8,13-14,26H,3-6,9-12H2,(H,21,22,23)/b20-14+

Standard InChI Key:  DQKPHLGVAIUODJ-XSFVSMFZSA-N

Alternative Forms

1. Parent:

   

   ALA3196591

   ---

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: 352.44

Molecular Weight (Monoisotopic): 352.2012

AlogP: 2.83

#Rotatable Bonds: 5

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: 4.98

CX LogP: 4.47

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays