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

ID: ALA4591130

Chembl Id: CHEMBL4591130

PubChem CID: 92505920

Max Phase: Preclinical

Molecular Formula: C24H24N6O3

Molecular Weight: 444.50

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3C[C@H]3CCCO3)c(=O)n2c1

Standard InChI:  InChI=1S/C24H24N6O3/c1-15-6-7-20-28-22-19(24(32)29(20)13-15)10-18(21(25)30(22)14-17-5-3-9-33-17)23(31)27-12-16-4-2-8-26-11-16/h2,4,6-8,10-11,13,17,25H,3,5,9,12,14H2,1H3,(H,27,31)/t17-/m1/s1

Standard InChI Key:  FZJCQERXUPFLMW-QGZVFWFLSA-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: 444.50Molecular Weight (Monoisotopic): 444.1910AlogP: 1.94#Rotatable Bonds: 5
Polar Surface Area: 114.37Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.78CX LogP: 0.60CX LogD: 0.51
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.46Np Likeness Score: -1.70

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