| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA308351
Max Phase: Preclinical
Molecular Formula: C17H17I2NO3
Molecular Weight: 537.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
Standard InChI: InChI=1S/C17H17I2NO3/c1-23-17-12(18)4-9(5-13(17)19)6-14-11-8-16(22)15(21)7-10(11)2-3-20-14/h4-5,7-8,14,20-22H,2-3,6H2,1H3
Standard InChI Key: CCQIDZRURGYWNQ-UHFFFAOYSA-N
Associated Targets(Human)
ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Homo sapiens (32628 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ADRB1 Beta-1 adrenergic receptor (895 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adrb2 Beta-2 adrenergic receptor (1382 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: 537.13 | Molecular Weight (Monoisotopic): 536.9298 | AlogP: 3.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.52 | CX Basic pKa: 8.50 | CX LogP: 4.42 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.41 | Np Likeness Score: 1.22 |
References
| 1. Zheng W, Nikulin VI, Konkar AA, Vansal SS, Shams G, Feller DR, Miller DD.. (1999) 2-Amino-4-benzyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridines: novel selective beta3-adrenoceptor agonists., 42 (12): [PMID:10377236] [10.1021/jm990012z] |
| 2. De Los Angeles JE, Nikulin VI, Shams G, Konkar AA, Mehta R, Feller DR, Miller DD.. (1996) Iodinated analogs of trimetoquinol as highly potent and selective beta 2-adrenoceptor ligands., 39 (19): [PMID:8809159] [10.1021/jm960208o] |
| 3. He Y, Nikulin VI, Vansal SS, Feller DR, Miller DD.. (2000) Synthesis and human beta-adrenoceptor activity of 1-(3,5-diiodo-4- methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-ol derivatives in vitro., 43 (4): [PMID:10691685] [10.1021/jm990463j] |
| 4. Christoff JJ, Bradley L, Miller DD, Lei L, Rodriguez F, Fraundorfer P, Romstedt K, Shams G, Feller DR.. (1997) Synthesis and evaluation of trimetoquinol derivatives: novel thromboxane A2/prostaglandin H2 antagonists with diminished beta-adrenergic agonist activity., 40 (1): [PMID:9016331] [10.1021/jm950896w] |
Source
Source(1):