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Compounds
ALA3827257

3-(5-Amino-2-(4-(2-(2-(3,3-difluoro-3-phosphonopropoxy)-ethoxy)ethoxy)-2-methylphenethyl)benzo[f][1,7]-naphthyridin-8-yl)propanoic Acid

ID: ALA3827257

Chembl Id: CHEMBL3827257

PubChem CID: 49838641

Max Phase: Preclinical

Molecular Formula: C31H36F2N3O8P

Molecular Weight: 647.61

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(OCCOCCOCCC(F)(F)P(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1

Standard InChI: InChI=1S/C31H36F2N3O8P/c1-20-16-24(44-15-14-43-13-12-42-11-10-31(32,33)45(39,40)41)7-6-23(20)5-2-22-17-26-25-8-3-21(4-9-28(37)38)18-27(25)36-30(34)29(26)35-19-22/h3,6-8,16-19H,2,4-5,9-15H2,1H3,(H2,34,36)(H,37,38)(H2,39,40,41)

Standard InChI Key: GYHWHZCJAIQDOJ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3827257
3-[5-Amino-2-[2-[4-[2-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid

Associated Targets(Human)

TLR7 Tclin Toll-like receptor 7 (2626 Activities)

Discover Target: TLR7

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

TLR8 Tchem Toll-like receptor 8 (1853 Activities)

Discover Target: TLR8

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

Associated Targets(non-human)

Tlr7 Toll-like receptor 7 (174 Activities)

Discover Target: Tlr7

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: 647.61	Molecular Weight (Monoisotopic): 647.2208	AlogP: 5.05	#Rotatable Bonds: 17
Polar Surface Area: 174.32	Molecular Species: ACID	HBA: 8	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.64	CX Basic pKa: 4.91	CX LogP: 1.96	CX LogD: -1.40
Aromatic Rings: 4	Heavy Atoms: 45	QED Weighted: 0.07	Np Likeness Score: -0.25

References

1. Cortez A, Li Y, Miller AT, Zhang X, Yue K, Maginnis J, Hampton J, Hall de S, Shapiro M, Nayak B, D'Oro U, Li C, Skibinski D, Mbow ML, Singh M, O'Hagan DT, Cooke MP, Valiante NM, Wu TY.. (2016) Incorporation of Phosphonate into Benzonaphthyridine Toll-like Receptor 7 Agonists for Adsorption to Aluminum Hydroxide., 59 (12): [PMID:27270029] [10.1021/acs.jmedchem.6b00489]

Source

Source(1):

Scientific Literature