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Compounds
ALA2205122

6-(1-(2-(benzo[d][1,3]dioxol-5-yl)-N-cyclopropylacetamido)-2-(benzylamino)-2-oxoethyl)naphthalen-2-yl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate

ID: ALA2205122

Chembl Id: CHEMBL2205122

PubChem CID: 71454108

Max Phase: Preclinical

Molecular Formula: C41H41N3O8

Molecular Weight: 703.79

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CCCCCN1C(=O)CCC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1

Standard InChI: InChI=1S/C41H41N3O8/c45-36-18-19-37(46)43(36)20-6-2-5-9-39(48)52-33-16-13-29-23-31(12-11-30(29)24-33)40(41(49)42-25-27-7-3-1-4-8-27)44(32-14-15-32)38(47)22-28-10-17-34-35(21-28)51-26-50-34/h1,3-4,7-8,10-13,16-17,21,23-24,32,40H,2,5-6,9,14-15,18-20,22,25-26H2,(H,42,49)

Standard InChI Key: XMFCYGRVYFNWCM-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2205122
[6-[1-[[2-(1,3-Benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 6-(2,5-dioxopyrrolidin-1-yl)hexanoate

Associated Targets(non-human)

Tlr3 Toll-like receptor 3 (13 Activities)

Discover Target: Tlr3

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

Tlr9 Toll-like receptor 9 (360 Activities)

Discover Target: Tlr9

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

Tlr2 Toll-like receptor 2 (148 Activities)

Discover Target: Tlr2

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

Ikbkb Inhibitor of nuclear factor kappa-B kinase subunit beta (81 Activities)

Discover Target: Ikbkb

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: 703.79	Molecular Weight (Monoisotopic): 703.2894	AlogP: 5.77	#Rotatable Bonds: 15
Polar Surface Area: 131.55	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.76	CX Basic pKa: ┄	CX LogP: 4.84	CX LogD: 4.84
Aromatic Rings: 4	Heavy Atoms: 52	QED Weighted: 0.07	Np Likeness Score: -0.86

References

1. Kravchenko VV, Gloeckner C, Stowe GN, Kang YJ, Tobias PS, Mathison JC, Ulevitch RJ, Kaufmann GF, Janda KD.. (2012) The use of small molecule probes to study spatially separated stimulus-induced signaling pathways., 22 (5): [PMID:22300658] [10.1016/j.bmcl.2012.01.024]

Source

Source(1):

Scientific Literature