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Compounds
ALA2147287

(S)-2-(4'-tert-butylbiphenyl-2-ylcarboxamido)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)quinoline-6-carboxamide

ID: ALA2147287

Chembl Id: CHEMBL2147287

PubChem CID: 11331363

Max Phase: Preclinical

Molecular Formula: C43H39FN4O3

Molecular Weight: 678.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1

Standard InChI: InChI=1S/C43H39FN4O3/c1-43(2,3)33-20-16-29(17-21-33)35-12-8-9-13-36(35)41(50)46-38-25-19-31-26-32(18-24-37(31)45-38)40(49)47-39(30-10-6-5-7-11-30)42(51)48(4)27-28-14-22-34(44)23-15-28/h5-26,39H,27H2,1-4H3,(H,47,49)(H,45,46,50)/t39-/m0/s1

Standard InChI Key: UDPREAJJGGXUGR-KDXMTYKHSA-N

Alternative Forms

Parent:

ALA2147287
2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

Associated Targets(Human)

MTTP Tclin Microsomal triglyceride transfer protein large subunit (242 Activities)

Discover Target: MTTP

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Canis familiaris (36305 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: 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: 678.81	Molecular Weight (Monoisotopic): 678.3006	AlogP: 8.72	#Rotatable Bonds: 9
Polar Surface Area: 91.40	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 1.68	CX LogP: 9.01	CX LogD: 9.01
Aromatic Rings: 6	Heavy Atoms: 51	QED Weighted: 0.16	Np Likeness Score: -1.35

References

1. Robinson RP, Bartlett JA, Bertinato P, Bessire AJ, Cosgrove J, Foley PM, Manion TB, Minich ML, Ramos B, Reese MR, Schmahai TJ, Swick AG, Tess DA, Vaz A, Wolford A.. (2011) Discovery of microsomal triglyceride transfer protein (MTP) inhibitors with potential for decreased active metabolite load compared to dirlotapide., 21 (14): [PMID:21684740] [10.1016/j.bmcl.2011.05.099]

Source

Source(1):

Scientific Literature