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Compounds
ALA4515745

(+/-)-N-(6,7-dichloro-1,1-dioxido-2,3-dihydro-1-benzothiophen-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluoro-3-methylphenyl)-5-methoxyimidazo[1,2-a]pyridine-2-carboxamide

ID: ALA4515745

Chembl Id: CHEMBL4515745

PubChem CID: 71664472

Max Phase: Preclinical

Molecular Formula: C28H27Cl2FN4O4S

Molecular Weight: 605.52

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc2nc(C(=O)N(CCN(C)C)C3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12

Standard InChI: InChI=1S/C28H27Cl2FN4O4S/c1-16-14-17(8-11-20(16)31)26-25(32-22-6-5-7-23(39-4)35(22)26)28(36)34(13-12-33(2)3)21-15-40(37,38)27-18(21)9-10-19(29)24(27)30/h5-11,14,21H,12-13,15H2,1-4H3

Standard InChI Key: XZSVNSUXHLAOOA-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4515745
N-(6,7-dichloro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluoro-3-methylphenyl)-5-methoxyimidazo[1,2-a]pyridine-2-carboxamide

Associated Targets(Human)

CENPE Tchem Centromere-associated protein E (102 Activities)

Discover Target: CENPE

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

HeLa (62764 Activities)

Explore this target

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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: 605.52	Molecular Weight (Monoisotopic): 604.1114	AlogP: 5.30	#Rotatable Bonds: 7
Polar Surface Area: 84.22	Molecular Species: NEUTRAL	HBA: 7	HBD: 0
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 2
CX Acidic pKa:	CX Basic pKa: 7.06	CX LogP: 4.43	CX LogD: 4.27
Aromatic Rings: 4	Heavy Atoms: 40	QED Weighted: 0.28	Np Likeness Score: -1.38

References

1. Hirayama T, Okaniwa M, Banno H, Kakei H, Ohashi A, Ohori M, Nambu T, Iwai K, Kawamoto T, Yokota A, Miyamoto M, Ishikawa T.. (2016) Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E., 26 (17): [PMID:27476141] [10.1016/j.bmcl.2016.07.038]

Source

Source(1):

Scientific Literature