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

ID: ALA4483730

Chembl Id: CHEMBL4483730

Cas Number: 510762-75-1

PubChem CID: 3151451

Max Phase: Preclinical

Molecular Formula: C22H22N6O3

Molecular Weight: 418.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21

Standard InChI:  InChI=1S/C22H22N6O3/c1-31-11-5-10-28-19(23)16(21(29)25-14-15-6-4-8-24-13-15)12-17-20(28)26-18-7-2-3-9-27(18)22(17)30/h2-4,6-9,12-13,23H,5,10-11,14H2,1H3,(H,25,29)

Standard InChI Key:  YSOQQNPDRCVUCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483730

   2-imino-1-(3-methoxypropyl)-5-oxo-N-(3-pyridinylmethyl)-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: 418.46

Molecular Weight (Monoisotopic): 418.1753

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 114.37

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: -0.05

CX LogD: -0.33

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.93

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