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Compounds
ALA4454573

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

ID: ALA4454573

Chembl Id: CHEMBL4454573

Cas Number: 797814-55-2

PubChem CID: 1077303

Max Phase: Preclinical

Molecular Formula: C25H20N6O2

Molecular Weight: 436.48

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1

Standard InChI: InChI=1S/C25H20N6O2/c26-22-19(24(32)28-15-18-9-6-11-27-14-18)13-20-23(31(22)16-17-7-2-1-3-8-17)29-21-10-4-5-12-30(21)25(20)33/h1-14,26H,15-16H2,(H,28,32)

Standard InChI Key: CAZSYYCIXUMFRX-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4454573
7-benzyl-6-imino-2-oxo-N-[(pyridin-3-yl)methyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

Associated Targets(Human)

CHIT1 Tchem Chitinase 1 (199 Activities)

Discover Target: CHIT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHIA Tchem Acidic mammalian chitinase (191 Activities)

Discover Target: CHIA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

OfChi-h Chitinase (27 Activities)

Discover Target: OfChi-h

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

chiB Chitinase B (90 Activities)

Discover Target: chiB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 436.48	Molecular Weight (Monoisotopic): 436.1648	AlogP: 2.50	#Rotatable Bonds: 5
Polar Surface Area: 105.14	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.76	CX LogP: 1.66	CX LogD: 1.57
Aromatic Rings: 5	Heavy Atoms: 33	QED Weighted: 0.41	Np Likeness Score: -1.76

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