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Compounds
ALA1164104

N-Butyloxycarbonyl-3-[4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl-methyl)-phenyl]-5-iso-butyl-thiophene-2-sulfonamide

ID: ALA1164104

Chembl Id: CHEMBL1164104

PubChem CID: 10347510

Max Phase: Preclinical

Molecular Formula: C26H35N3O6S2

Molecular Weight: 549.72

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)N(C)C(C)(C)C2=O)cc1

Standard InChI: InChI=1S/C26H35N3O6S2/c1-7-8-13-35-24(31)27-37(33,34)22-21(15-20(36-22)14-17(2)3)19-11-9-18(10-12-19)16-29-23(30)26(4,5)28(6)25(29)32/h9-12,15,17H,7-8,13-14,16H2,1-6H3,(H,27,31)

Standard InChI Key: UKRFYSFACFQMFZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1164104
butyl N-[5-(2-methylpropyl)-3-[4-[(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate

Associated Targets(Human)

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Angiotensin type II receptor (30 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: 549.72	Molecular Weight (Monoisotopic): 549.1967	AlogP: 5.00	#Rotatable Bonds: 10
Polar Surface Area: 113.09	Molecular Species: ACID	HBA: 7	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.61	CX Basic pKa: ┄	CX LogP: 5.68	CX LogD: 4.74
Aromatic Rings: 2	Heavy Atoms: 37	QED Weighted: 0.33	Np Likeness Score: -0.57

References

1. Mahalingam AK, Wan Y, Murugaiah AM, Wallinder C, Wu X, Plouffe B, Botros M, Nyberg F, Hallberg A, Gallo-Payet N, Alterman M.. (2010) Selective angiotensin II AT(2) receptor agonists with reduced CYP 450 inhibition., 18 (12): [PMID:20493713] [10.1016/j.bmc.2010.03.064]

Source

Source(1):

Scientific Literature