| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276819
Max Phase: Preclinical
Molecular Formula: C20H26IN3O
Molecular Weight: 324.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)CCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
Standard InChI: InChI=1S/C20H26N3O.HI/c1-23(2,3)16-15-21-13-14-22(17-9-5-4-6-10-17)19-12-8-7-11-18(19)20(21)24;/h4-12H,13-16H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: WTYPSKPUJJFFNE-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 |
|---|
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: 324.45 | Molecular Weight (Monoisotopic): 324.2070 | AlogP: 2.99 | #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: -1.38 | CX LogD: -1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.49 |
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):