| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA11178
Max Phase: Preclinical
Molecular Formula: C25H28N4O4S
Molecular Weight: 480.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC
Standard InChI: InChI=1S/C25H28N4O4S/c1-31-21-7-5-17(12-22(21)32-2)9-10-26-14-19(30)16-33-24-8-6-18(13-27-24)25-28-15-20(29-25)23-4-3-11-34-23/h3-8,11-13,15,19,26,30H,9-10,14,16H2,1-2H3,(H,28,29)
Standard InChI Key: CHGOMLLLZPHCNH-UHFFFAOYSA-N
Associated Targets(Human)
ADRB1 Tclin Adrenergic receptor beta; ADRB1 & ADRB2 (240 Activities)
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 |
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Adrb2 Beta-2 adrenergic receptor (1382 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 480.59 | Molecular Weight (Monoisotopic): 480.1831 | AlogP: 3.79 | #Rotatable Bonds: 12 |
| Polar Surface Area: 101.52 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 9.31 | CX LogP: 3.61 | CX LogD: 1.71 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.12 |
References
| 1. Baldwin JJ, Christy ME, Denny GH, Habecker CN, Freedman MB, Lyle PA, Ponticello GS, Varga SL, Gross DM, Sweet CS.. (1986) Beta 1-selective adrenoceptor antagonists: examples of the 2-[4-[3-(substituted amino)-2-hydroxypropoxy]phenyl]imidazole class. 2., 29 (6): [PMID:2872332] [10.1021/jm00156a028] |
Source
Source(1):