2-imino-N,8-dimethyl-5-oxo-1-(pyridin-3-ylmethyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4451121

Chembl Id: CHEMBL4451121

Cas Number: 842961-89-1

PubChem CID: 1077415

Max Phase: Preclinical

Molecular Formula: C20H18N6O2

Molecular Weight: 374.40

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc2cccnc2)c1=N

Standard InChI:  InChI=1S/C20H18N6O2/c1-12-5-6-16-24-18-15(20(28)25(16)10-12)8-14(19(27)22-2)17(21)26(18)11-13-4-3-7-23-9-13/h3-10,21H,11H2,1-2H3,(H,22,27)

Standard InChI Key:  OVYBZJLQQISYSG-UHFFFAOYSA-N

Associated Targets(Human)

CHIT1 Tchem Chitinase 1 (199 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CHIA Tchem Acidic mammalian chitinase (191 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

OfChi-h Chitinase (27 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
chiB Chitinase B (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 374.40Molecular Weight (Monoisotopic): 374.1491AlogP: 1.24#Rotatable Bonds: 3
Polar Surface Area: 105.14Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.74CX LogP: 0.18CX LogD: 0.10
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.53Np Likeness Score: -1.77

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