| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3276827
Max Phase: Preclinical
Molecular Formula: C15H15N3O
Molecular Weight: 253.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(N2CCNC(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C15H15N3O/c16-11-5-7-12(8-6-11)18-10-9-17-15(19)13-3-1-2-4-14(13)18/h1-8H,9-10,16H2,(H,17,19)
Standard InChI Key: FYPNDPFRSQSHAX-UHFFFAOYSA-N
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 |
|---|
Properties
| Molecular Weight: 253.31 | Molecular Weight (Monoisotopic): 253.1215 | AlogP: 2.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.12 | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.63 |
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):