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Compounds
ALA3040820

1-(but-2-enyl)-3-(8-(10-imino-8-oxo-3,4,5,6,9,10,11,12-octahydro-2H-benzo[b][1,5,7,9]oxatriazacyclotetradecin-7(8H)-yl)octyl)guanidine

ID: ALA3040820

Chembl Id: CHEMBL3040820

PubChem CID: 72946485

Max Phase: Preclinical

Molecular Formula: C27H45N7O2

Molecular Weight: 499.70

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C=C/CNC(=N)NCCCCCCCCN1CCCCCOc2ccccc2CNC(=N)NC1=O

Standard InChI: InChI=1S/C27H45N7O2/c1-2-3-17-30-25(28)31-18-11-6-4-5-7-12-19-34-20-13-8-14-21-36-24-16-10-9-15-23(24)22-32-26(29)33-27(34)35/h2-3,9-10,15-16H,4-8,11-14,17-22H2,1H3,(H3,28,30,31)(H3,29,32,33,35)/b3-2+

Standard InChI Key: PAYJAGNGYSMLIG-NSCUHMNNSA-N

Alternative Forms

Alternative Forms:

ALA3040820
1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine;2,2,2-trifluoroacetic acid
Parent:

ALA3040820
1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine

Associated Targets(non-human)

Chitinase (18 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: 499.70	Molecular Weight (Monoisotopic): 499.3635	AlogP: 4.32	#Rotatable Bonds: 11
Polar Surface Area: 125.36	Molecular Species: BASE	HBA: 4	HBD: 6
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.30	CX Basic pKa: 12.39	CX LogP: 3.72	CX LogD: 1.68
Aromatic Rings: 1	Heavy Atoms: 36	QED Weighted: 0.12	Np Likeness Score: -0.05

References

1. Maccari G, Deodato D, Fiorucci D, Orofino F, Truglio GI, Pasero C, Martini R, De Luca F, Docquier JD, Botta M.. (2017) Design and synthesis of a novel inhibitor of T. Viride chitinase through an in silico target fishing protocol., 27 (15): [PMID:28610983] [10.1016/j.bmcl.2017.06.016]

Source

Source(1):

Scientific Literature