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Compounds
ALA4166467

Anti-[3-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-3-aza-bicyclo[3.3.1]non-9-yl]-acetic acid

ID: ALA4166467

Chembl Id: CHEMBL4166467

PubChem CID: 18670114

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)CC1C2CCCC1CN(Cc1ccc3c(c1)Nc1nccnc1S3)C2

Standard InChI: InChI=1S/C21H24N4O2S/c26-19(27)9-16-14-2-1-3-15(16)12-25(11-14)10-13-4-5-18-17(8-13)24-20-21(28-18)23-7-6-22-20/h4-8,14-16H,1-3,9-12H2,(H,22,24)(H,26,27)

Standard InChI Key: JZNVJUVWROSXIW-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4166467
2-[3-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]acetic acid

Associated Targets(Human)

ICAM1 Tchem Intercellular adhesion molecule-1 (260 Activities)

Discover Target: ICAM1

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

VCAM1 Tchem Vascular cell adhesion protein 1 (212 Activities)

Discover Target: VCAM1

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 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: 396.52	Molecular Weight (Monoisotopic): 396.1620	AlogP: 4.01	#Rotatable Bonds: 4
Polar Surface Area: 78.35	Molecular Species: ZWITTERION	HBA: 6	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.13	CX Basic pKa: 8.99	CX LogP: 0.57	CX LogD: 0.56
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.69	Np Likeness Score: -0.43

References

1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009]
2. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009]

Source

Source(1):

Scientific Literature