2-imino-1-(2-methoxyethyl)-5-oxo-N-(2-(piperidin-1-yl)ethyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4553829

Chembl Id: CHEMBL4553829

Cas Number: 844454-84-8

PubChem CID: 3768426

Max Phase: Preclinical

Molecular Formula: C22H28N6O3

Molecular Weight: 424.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCn1c(=N)c(C(=O)NCCN2CCCCC2)cc2c(=O)n3ccccc3nc21

Standard InChI:  InChI=1S/C22H28N6O3/c1-31-14-13-28-19(23)16(21(29)24-8-12-26-9-4-2-5-10-26)15-17-20(28)25-18-7-3-6-11-27(18)22(17)30/h3,6-7,11,15,23H,2,4-5,8-10,12-14H2,1H3,(H,24,29)

Standard InChI Key:  JXUKAUWGKNVOKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553829

   2-imino-1-(2-methoxyethyl)-5-oxo-N-(2-piperidinoethyl)-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: 424.51

Molecular Weight (Monoisotopic): 424.2223

AlogP: 0.99

#Rotatable Bonds: 7

Polar Surface Area: 104.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.42

CX LogP: 0.25

CX LogD: -0.90

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.96

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