SID49729303

ID: ALA1396446

Chembl Id: CHEMBL1396446

PubChem CID: 24792643

Max Phase: Preclinical

Molecular Formula: C20H22N2O2

Molecular Weight: 322.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1

Standard InChI:  InChI=1S/C20H22N2O2/c1-22-12-4-5-15(22)10-11-21-14-8-9-17-19(13-14)24-18-7-3-2-6-16(18)20(17)23/h2-3,6-9,13,15,21H,4-5,10-12H2,1H3

Standard InChI Key:  HDPRCSYTSRPGLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1396446

   3-[2-(1-Methylpyrrolidin-2-yl)ethylamino]xanthen-9-one

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: 322.41

Molecular Weight (Monoisotopic): 322.1681

AlogP: 3.84

#Rotatable Bonds: 4

Polar Surface Area: 45.48

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.87

CX LogP: 2.98

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays