SID859936

ID: ALA1335004

Chembl Id: CHEMBL1335004

Cas Number: 370586-42-8

PubChem CID: 661238

Max Phase: Preclinical

Molecular Formula: C20H19N5O4

Molecular Weight: 393.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21

Standard InChI:  InChI=1S/C20H19N5O4/c1-28-10-8-25-17(21)14(19(26)22-12-13-5-4-9-29-13)11-15-18(25)23-16-6-2-3-7-24(16)20(15)27/h2-7,9,11,21H,8,10,12H2,1H3,(H,22,26)

Standard InChI Key:  QLONHPGZNDYKPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1335004

   N-(Furan-2-ylmethyl)-2-imino-1-(2-methoxyethyl)-5-oxo-2,5-dihydro-1H-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: 393.40

Molecular Weight (Monoisotopic): 393.1437

AlogP: 1.30

#Rotatable Bonds: 6

Polar Surface Area: 114.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: 6.84

CX LogP: 0.17

CX LogD: 0.06

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays