2-imino-N-(4-methoxybenzyl)-1-(3-methoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4549423

Chembl Id: CHEMBL4549423

Cas Number: 577788-90-0

PubChem CID: 3648441

Max Phase: Preclinical

Molecular Formula: C24H25N5O4

Molecular Weight: 447.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCCn1c(=N)c(C(=O)NCc2ccc(OC)cc2)cc2c(=O)n3ccccc3nc21

Standard InChI:  InChI=1S/C24H25N5O4/c1-32-13-5-12-29-21(25)18(23(30)26-15-16-7-9-17(33-2)10-8-16)14-19-22(29)27-20-6-3-4-11-28(20)24(19)31/h3-4,6-11,14,25H,5,12-13,15H2,1-2H3,(H,26,30)

Standard InChI Key:  QWTKFRYIHKRZEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549423

   2-imino-N-(4-methoxybenzyl)-1-(3-methoxypropyl)-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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 447.50

Molecular Weight (Monoisotopic): 447.1907

AlogP: 2.10

#Rotatable Bonds: 8

Polar Surface Area: 110.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.36

CX LogP: 1.01

CX LogD: 0.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.64

References

1. Jiang X, Kumar A, Motomura Y, Liu T, Zhou Y, Moro K, Zhang KYJ, Yang Q..  (2020)  A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.,  63  (3): [PMID:31928006] [10.1021/acs.jmedchem.9b01154]

Source

Source(1):

• Scientific Literature