| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3276824
Max Phase: Preclinical
Molecular Formula: C23H30IN3O
Molecular Weight: 364.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(CCN2CCN(c3ccccc3)c3ccccc3C2=O)CCCCC1.[I-]
Standard InChI: InChI=1S/C23H30N3O.HI/c1-26(17-8-3-9-18-26)19-16-24-14-15-25(20-10-4-2-5-11-20)22-13-7-6-12-21(22)23(24)27;/h2,4-7,10-13H,3,8-9,14-19H2,1H3;1H/q+1;/p-1
Standard InChI Key: PEJRKNAREUQMFX-UHFFFAOYSA-M
Associated Targets(non-human)
Mus musculus 284745 Activities
Ileum 856 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 |
|---|
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: 364.51 | Molecular Weight (Monoisotopic): 364.2383 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -0.59 |
References
| 1. Bagolini C, de Witt P, Pacifici L, Ramacci MT.. (1978) Synthesis and pharmacological activity and some derivatives of 1-phenyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one., 21 (5): [PMID:26804] [10.1021/jm00203a015] |
Source
Source(1):