JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA1453224

ID: ALA1453224

Max Phase: Preclinical

Molecular Formula: C22H25NO4

Molecular Weight: 367.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(Nc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1

Standard InChI: InChI=1S/C22H25NO4/c24-13-7-8-14-26-21-16-18(17-9-3-1-4-10-17)15-20(27-21)22(25)23-19-11-5-2-6-12-19/h1-6,9-12,15,18,21,24H,7-8,13-14,16H2,(H,23,25)/t18-,21+/m0/s1

Standard InChI Key: BGOHOSUKIBQUFI-GHTZIAJQSA-N

Associated Targets(Human)

H4 3266 Activities

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

Nuclear factor erythroid 2-related factor 2 95332 Activities

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

Geminin 128009 Activities

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

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

TAR DNA-binding protein 43 40113 Activities

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

Parathyroid hormone receptor 47172 Activities

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

Associated Targets(non-human)

Multidrug resistance protein CDR2 47 Activities

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

Properties

Molecular Weight: 367.45	Molecular Weight (Monoisotopic): 367.1784	AlogP: 3.83	#Rotatable Bonds: 8
Polar Surface Area: 67.79	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.63	CX Basic pKa:	CX LogP: 3.28	CX LogD: 3.28
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.70	Np Likeness Score: 0.26

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays