SID862563

ID: ALA1570435

Chembl Id: CHEMBL1570435

Cas Number: 844852-14-8

PubChem CID: 663792

Max Phase: Preclinical

Molecular Formula: C26H27N5O5

Molecular Weight: 489.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21

Standard InChI:  InChI=1S/C26H27N5O5/c1-3-34-11-5-10-30-22(27)18(25(32)28-14-17-7-8-20-21(12-17)36-15-35-20)13-19-24(30)29-23-16(2)6-4-9-31(23)26(19)33/h4,6-9,12-13,27H,3,5,10-11,14-15H2,1-2H3,(H,28,32)

Standard InChI Key:  UCJXDGOOKUEJAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1570435

   N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxypropyl)-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

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: 489.53

Molecular Weight (Monoisotopic): 489.2012

AlogP: 2.52

#Rotatable Bonds: 8

Polar Surface Area: 119.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.36

CX LogP: 1.54

CX LogD: 1.27

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays