| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3809490
Max Phase: Preclinical
Molecular Formula: C26H32F3N3O4
Molecular Weight: 507.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(F)(F)F)c(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
Standard InChI: InChI=1S/C26H32F3N3O4/c1-17-4-5-22(36-16-26(27,28)29)23(12-17)35-11-7-31-18(2)13-19-14-20-6-9-32(8-3-10-33)24(20)21(15-19)25(30)34/h4-6,9,12,14-15,18,31,33H,3,7-8,10-11,13,16H2,1-2H3,(H2,30,34)/t18-/m1/s1
Standard InChI Key: KYFDMTNYQFXNHE-GOSISDBHSA-N
Associated Targets(Human)
Alpha-1b adrenergic receptor 2912 Activities
Alpha-1d adrenergic receptor 4171 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Associated Targets(non-human)
Aorta 2975 Activities
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Rattus norvegicus 775804 Activities
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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: 507.55 | Molecular Weight (Monoisotopic): 507.2345 | AlogP: 3.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 98.74 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.55 | CX LogP: 3.73 | CX LogD: 1.62 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.93 |
References
| 1. Zhao F, Li J, Chen Y, Tian Y, Wu C, Xie Y, Zhou Y, Wang J, Xie X, Liu H.. (2016) Design, Synthesis, and Biological Evaluation of Indoline and Indole Derivatives as Potent and Selective α1A-Adrenoceptor Antagonists., 59 (8): [PMID:27031406] [10.1021/acs.jmedchem.5b02023] |
Source
Source(1):