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

྾

2-(2-(ethoxycarbonyl)-8-methoxy-1,2,3,4-tetrahydro-pyrido[4,3-b]indol-5-yl)acetic acid

ID: ALA4206601

Chembl Id: CHEMBL4206601

Cas Number: 1706430-89-8

PubChem CID: 117058579

Max Phase: Preclinical

Molecular Formula: C17H20N2O5

Molecular Weight: 332.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)N1CCc2c(c3cc(OC)ccc3n2CC(=O)O)C1

Standard InChI: InChI=1S/C17H20N2O5/c1-3-24-17(22)18-7-6-15-13(9-18)12-8-11(23-2)4-5-14(12)19(15)10-16(20)21/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)

Standard InChI Key: DCDAZZGJAFXXQQ-UHFFFAOYSA-N

Parent:

ALA4206601
2-(2-(Ethoxycarbonyl)-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)acetic acid

AKR1B1 Tclin Aldose reductase (1404 Activities)

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

AKR1B10 Tchem Aldo-keto reductase family 1 member B10 (300 Activities)

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

Akr1b1 Aldose reductase (4007 Activities)

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

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 332.36	Molecular Weight (Monoisotopic): 332.1372	AlogP: 2.25	#Rotatable Bonds: 4
Polar Surface Area: 81.00	Molecular Species: ACID	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.79	CX Basic pKa: ┄	CX LogP: 1.49	CX LogD: -1.78
Aromatic Rings: 2	Heavy Atoms: 24	QED Weighted: 0.93	Np Likeness Score: -1.09

1. Majekova M, Ballekova J, Prnova M, Stefek M.. (2017) Structure optimization of tetrahydropyridoindole-based aldose reductase inhibitors improved their efficacy and selectivity., 25 (24): [PMID:29074349] [10.1016/j.bmc.2017.10.005]

Source(1):