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Compounds
ALA1957258

N-(naphthalen-2-yl)-2-(2-(pyridin-2-yl)-1H-benzo[d]imidazol-1-yl)acetamide

ID: ALA1957258

Chembl Id: CHEMBL1957258

PubChem CID: 46898106

Max Phase: Preclinical

Molecular Formula: C24H18N4O

Molecular Weight: 378.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1

Standard InChI: InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)

Standard InChI Key: XYCMWFINXXFAFG-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1957258
N-(Naphthalen-2-Yl)-2-[2-(Pyridin-2-Yl)-1h-Benzimidazol-1-Yl]acetamide

Associated Targets(Human)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

Associated Targets(non-human)

Inosine-5'-monophosphate dehydrogenase, probable (496 Activities)

Explore this target

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

Toxoplasma gondii (4585 Activities)

Explore this target

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

Cryptosporidium parvum (1150 Activities)

Explore this target

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

guaB Inosine-5'-monophosphate dehydrogenase (29 Activities)

Discover Target: guaB

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: Small molecule	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: 378.44	Molecular Weight (Monoisotopic): 378.1481	AlogP: 4.89	#Rotatable Bonds: 4
Polar Surface Area: 59.81	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.20	CX Basic pKa: 2.05	CX LogP: 4.58	CX LogD: 4.58
Aromatic Rings: 5	Heavy Atoms: 29	QED Weighted: 0.48	Np Likeness Score: -1.71

References

1. Kirubakaran S, Gorla SK, Sharling L, Zhang M, Liu X, Ray SS, Macpherson IS, Striepen B, Hedstrom L, Cuny GD.. (2012) Structure-activity relationship study of selective benzimidazole-based inhibitors of Cryptosporidium parvum IMPDH., 22 (5): [PMID:22310229] [10.1016/j.bmcl.2012.01.029]
2. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L.. (2014) Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents., 5 (8): [PMID:25147601] [10.1021/ml500203p]

Source

Source(1):

Scientific Literature