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Compounds
ALA3770545

1-(3',6-Dimethoxy-[1,1'-biphenyl]-3-yl)-3-(8-methyl-7-((1-methylpiperidin-4-yl)oxy)-2-oxo-2H-chromen-3-yl)urea

ID: ALA3770545

Chembl Id: CHEMBL3770545

PubChem CID: 118063737

Max Phase: Preclinical

Molecular Formula: C31H33N3O6

Molecular Weight: 543.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc(-c2cc(NC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)ccc2OC)c1

Standard InChI: InChI=1S/C31H33N3O6/c1-19-27(39-23-12-14-34(2)15-13-23)10-8-21-17-26(30(35)40-29(19)21)33-31(36)32-22-9-11-28(38-4)25(18-22)20-6-5-7-24(16-20)37-3/h5-11,16-18,23H,12-15H2,1-4H3,(H2,32,33,36)

Standard InChI Key: XGJZVGHFOWXVJZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3770545
1-[4-Methoxy-3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

MRC5 (9203 Activities)

Explore this target

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

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

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

RAF1 Tclin B-raf/RAF proto-oncogene serine/threonine-protein kinase (20 Activities)

Discover Target: RAF1

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: 543.62	Molecular Weight (Monoisotopic): 543.2369	AlogP: 5.90	#Rotatable Bonds: 7
Polar Surface Area: 102.27	Molecular Species: BASE	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.84	CX Basic pKa: 8.54	CX LogP: 4.34	CX LogD: 3.17
Aromatic Rings: 4	Heavy Atoms: 40	QED Weighted: 0.28	Np Likeness Score: -0.65

References

1. Hall JA, Seedarala S, Zhao H, Garg G, Ghosh S, Blagg BS.. (2016) Novobiocin Analogues That Inhibit the MAPK Pathway., 59 (3): [PMID:26745854] [10.1021/acs.jmedchem.5b01354]

Source

Source(1):

Scientific Literature