1-allyl-2-imino-10-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-5(2H)-one

ID: ALA4435853

Chembl Id: CHEMBL4435853

PubChem CID: 2929476

Max Phase: Preclinical

Molecular Formula: C21H24N6O2

Molecular Weight: 392.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCn1c(=N)c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc21

Standard InChI:  InChI=1S/C21H24N6O2/c1-4-7-26-17(22)15(20(28)25-11-9-24(3)10-12-25)13-16-19(26)23-18-14(2)6-5-8-27(18)21(16)29/h4-6,8,13,22H,1,7,9-12H2,2-3H3

Standard InChI Key:  NSPNQYUTKMJAEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435853

   1-allyl-2-imino-10-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one

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: 392.46

Molecular Weight (Monoisotopic): 392.1961

AlogP: 1.01

#Rotatable Bonds: 3

Polar Surface Area: 86.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.28

CX LogP: 0.63

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.56

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